All Stories

  1. A Hybrid Machine Learning and Quantum Mechanical Strategy for Predicting Radical Scavenging Potential

    Article • AI Chemistry, May 2026, MDPI AG

    M. Natalia D. S. Cordeiro

  2. Ionic Liquid Mixture–Electrode Interface: Size-Dependent Competition between Ions Determines Capacitance

    Article • The Journal of Physical Chemistry C, March 2026, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  3. Ligand-Based Approach for Multi-Target Drug Discovery: PTML Modeling of Triple-Target Inhibitors

    Article • Current Topics in Medicinal Chemistry, July 2025, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  4. Machine Learning-Guided Prediction of Activation Energies for Catalyst Design in the Water Gas Shift Reaction

    Article • The Journal of Physical Chemistry C, March 2025, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  5. In Silico Approach for Antibacterial Discovery: PTML Modeling of Virtual Multi-Strain Inhibitors Against Staphylococcus aureus

    Article • Pharmaceuticals, January 2025, MDPI AG

    M. Natalia D. S. Cordeiro

  6. Influence of Deep Eutectic Solvent Composition on Micelle Properties: A Molecular Dynamics Study

    Article • Molecules, January 2025, MDPI AG

    M. Natalia D. S. Cordeiro

  7. Predicting the Aquatic Toxicity of Pharmaceutical and Personal Care Products: A Multitasking Modeling Approach

    Article • Applied Sciences, January 2025, MDPI AG

    M. Natalia D. S. Cordeiro

  8. Perturbation-Theory Machine Learning for Multi-Objective Antibacterial Discovery: Current Status and Future Perspectives

    Article • Applied Sciences, January 2025, MDPI AG

    M. Natalia D. S. Cordeiro

  9. Artificial Intelligence-Driven Modeling for Hydrogel Three-Dimensional Printing: Computational and Experimental Cases of Study

    Article • Polymers, January 2025, MDPI AG

    M. Natalia D. S. Cordeiro

  10. Perturbation-theory machine learning for mood disorders: virtual design of dual inhibitors of NET and SERT proteins

    Article • BMC Chemistry, January 2025, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  11. A computational study of the ternary mixtures of NaPF 6 –EC and choline glycine ionic liquid

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro

  12. AI Driven Modelling for Hydrogel 3D-Printing: Computational and Experimental Cases of Study

    Article • November 2024, MDPI AG

    M. Natalia D. S. Cordeiro

  13. Perturbation Theory Machine Learning Model for Phenotypic Early Antineoplastic Drug Discovery: Design of Virtual Anti-Lung-Cancer Agents

    Article • Applied Sciences, October 2024, MDPI AG

    M. Natalia D. S. Cordeiro

  14. Unveiling structural determinants for FXR antagonism in 1,3,4-trisubstituted-Pyrazol amide derivatives: A multi-scale in silico modelling approach

    Article • Computers in Biology and Medicine, September 2024, Elsevier

    M. Natalia D. S. Cordeiro

  15. Ab initio molecular dynamics study of hydroxyl positioning in butanediol and its impact on deep eutectic solvent structure

    Article • Journal of Molecular Liquids, September 2024, Elsevier

    M. Natalia D. S. Cordeiro

  16. Glycerol conversion into added-value products on Ni-Cu based catalysts: Investigating mechanistic variations via catalyst modulation

    Article • Molecular Catalysis, May 2024, Elsevier

    M. Natalia D. S. Cordeiro

  17. Data-Driven, Explainable Machine Learning Model for Predicting Volatile Organic Compounds’ Standard Vaporization Enthalpy

    Article • Chemosphere, May 2024, Elsevier

    M. Natalia D. S. Cordeiro, Filipe Teixeira

  18. Exploring hydrogen binding and activation on transition metal-modified circumcoronene

    Article • Carbon letters, March 2024, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  19. Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches

    Article • Chemical Reviews, March 2024, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  20. Probing the interface of choline chloride-based deep eutectic solvent ethaline with gold surfaces: A molecular dynamics simulation study

    Article • Surfaces and Interfaces, March 2024, Elsevier

    M. Natalia D. S. Cordeiro

  21. Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction

    Article • Pharmaceuticals, February 2024, MDPI AG

    M. Natalia D. S. Cordeiro

  22. Renewable hydrogen production from biomass derivatives or water on trimetallic based catalysts

    Article • Renewable and Sustainable Energy Reviews, January 2024, Elsevier

    M. Natalia D. S. Cordeiro

  23. Navigating epoxidation complexity: building a data science toolbox to design vanadium catalysts

    Article • New Journal of Chemistry, January 2024, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro, Filipe Teixeira

  24. Electrical double layer in ionic liquids and deep eutectic solvents

    Article • January 2024, Elsevier

    M. Natalia D. S. Cordeiro

  25. Probing the local structures of Choline-Glycine Electrolytes: Insights from ab initio simulations

    Article • Journal of Molecular Liquids, November 2023, Elsevier

    M. Natalia D. S. Cordeiro

  26. Current in silico methods for multi-target drug discovery in early anticancer research: the rise of the perturbation-theory machine learning approach

    Article • Future Medicinal Chemistry, September 2023, Future Science

    M. Natalia D. S. Cordeiro

  27. Predicting the ecotoxicity of endocrine disruptive chemicals: Multitasking in silico approaches towards global models

    Article • The Science of The Total Environment, September 2023, Elsevier

    M. Natalia D. S. Cordeiro

  28. In Silico Modeling and Structural Analysis of Soluble Epoxide Hydrolase Inhibitors for Enhanced Therapeutic Design

    Article • Molecules, August 2023, MDPI AG

    M. Natalia D. S. Cordeiro

  29. Optimizing drug discovery using multitasking models for quantitative structure–biological effect relationships: an update of the literature

    Article • Expert Opinion on Drug Discovery, August 2023, Taylor & Francis

    M. Natalia D. S. Cordeiro

  30. Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy

    Article • Journal of Chemical Information and Modeling, August 2023, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro, Filipe Teixeira

  31. Systematic Development of Vanadium Catalysts for Sustainable Epoxidation of Small Alkenes and Allylic Alcohols

    Article • International Journal of Molecular Sciences, August 2023, MDPI AG

    M. Natalia D. S. Cordeiro, Filipe Teixeira

  32. Designing multi-target drugs for the treatment of major depressive disorder

    Article • Expert Opinion on Drug Discovery, May 2023, Taylor & Francis

    M. Natalia D. S. Cordeiro

  33. Multi-model in silico characterization of 3-benzamidobenzoic acid derivatives as partial agonists of Farnesoid X receptor in the management of NAFLD

    Article • Computers in Biology and Medicine, May 2023, Elsevier

    M. Natalia D. S. Cordeiro

  34. Probing the Allosteric Modulation of P-Glycoprotein: A Medicinal Chemistry Approach Toward the Identification of Noncompetitive P-Gp Inhibitors

    Article • ACS Omega, March 2023, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  35. Long-range communication between transmembrane- and nucleotide-binding domains does not depend on drug binding to mutant P-glycoprotein

    Article • Journal of Biomolecular Structure and Dynamics, March 2023, Taylor & Francis

    M. Natalia D. S. Cordeiro

  36. MOZART, a QSAR Multi-Target Web-Based Tool to Predict Multiple Drug–Enzyme Interactions

    Article • Molecules, January 2023, MDPI AG

    M. Natalia D. S. Cordeiro

  37. Computational Modeling on Binding Interactions of Cyclodextrin s with the Human Multidrug Resistance P-glycoprotein Toward Efficient Drug-delivery System Applications

    Article • Current Topics in Medicinal Chemistry, January 2023, Bentham Science Publishers

    Michael González-Durruthy, Professor Juan M. Ruso, Professor Maria Natália DS Cordeiro, M. Natalia D. S. Cordeiro

  38. SMILES-Based Bioactivity Descriptors to Model the Anti-dengue Virus Activity: A Case Study

    Article • January 2023, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  39. Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study

    Article • Nanomaterials, October 2022, MDPI AG

    M. Natalia D. S. Cordeiro

  40. Toxicity Assessment of the Binary Mixtures of Aquatic Organisms Based on Different Hypothetical Descriptors

    Article • Molecules, September 2022, MDPI AG

    M. Natalia D. S. Cordeiro

  41. In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus

    Article • Frontiers in Pharmacology, September 2022, Frontiers

    M. Natalia D. S. Cordeiro

  42. Predicting the Surface Tension of Deep Eutectic Solvents: A Step Forward in the Use of Greener Solvents

    Article • Molecules, July 2022, MDPI AG

    M. Natalia D. S. Cordeiro

  43. Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection

    Article • Molecules, May 2022, MDPI AG

    M. Natalia D. S. Cordeiro

  44. Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next?

    Article • International Journal of Molecular Sciences, April 2022, MDPI AG

    M. Natalia D. S. Cordeiro

  45. Turning deep-eutectic solvents into value-added products for CO2 capture: A desirability-based virtual screening study

    Article • Journal of CO2 Utilization, April 2022, Elsevier

    M. Natalia D. S. Cordeiro

  46. First multi-target QSAR model for predicting the cytotoxicity of acrylic acid-based dental monomers

    Article • Dental Materials, February 2022, Elsevier

    M. Natalia D. S. Cordeiro

  47. A simple electrochemical detection of atorvastatin based on disposable screen-printed carbon electrodes modified by molecularly imprinted polymer: Experiment and simulation

    Article • Analytica Chimica Acta, February 2022, Elsevier

    M. Natalia D. S. Cordeiro

  48. N2O Hydrogenation on Silver Doped Gold Catalysts, a DFT Study

    Article • Nanomaterials, January 2022, MDPI AG

    M. Natalia D. S. Cordeiro

  49. An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro

  50. Insights into the Mechanism of Methanol Steam Reforming for Hydrogen Production over Ni–Cu-Based Catalysts

    Article • ACS Catalysis, December 2021, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  51. Structural behavior of monomer of SARS-CoV-2 spike protein during initial stage of adsorption on graphene

    Article • Materials Today Chemistry, December 2021, Elsevier

    M. Natalia D. S. Cordeiro

  52. Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases

    Article • Biomolecules, November 2021, MDPI AG

    M. Natalia D. S. Cordeiro

  53. Development of a molecular imprinted electrochemiluminescence sensor for amitriptyline detection: From MD simulations to experimental implementation

    Article • Electrochimica Acta, November 2021, Elsevier

    M. Natalia D. S. Cordeiro

  54. Chemometric Modeling of Daphnia Toxicity

    Article • October 2021, Wiley

    M. Natalia D. S. Cordeiro

  55. Molecular simulations of interfacial systems: challenges, applications and future perspectives

    Article • Molecular Simulation, October 2021, Taylor & Francis

    M. Natalia D. S. Cordeiro

  56. Density of Deep Eutectic Solvents: The Path Forward Cheminformatics-Driven Reliable Predictions for Mixtures

    Article • Molecules, September 2021, MDPI AG

    M. Natalia D. S. Cordeiro

  57. Unravelling the Interactions of Magnetic Ionic Liquids by Energy Decomposition Schemes: Towards a Transferable Polarizable Force Field

    Article • Molecules, September 2021, MDPI AG

    M. Natalia D. S. Cordeiro

  58. Heavy metal ion separation from industrial wastewater using stacked graphene Membranes: A molecular dynamics simulation study

    Article • Journal of Molecular Liquids, September 2021, Elsevier

    M. Natalia D. S. Cordeiro

  59. Molecular dynamic study of alcohol-based deep eutectic solvents

    Article • The Journal of Chemical Physics, August 2021, American Institute of Physics

    M. Natalia D. S. Cordeiro

  60. Ionic liquid–metal interface: The origins of capacitance peaks

    Article • Electrochimica Acta, May 2021, Elsevier

    M. Natalia D. S. Cordeiro

  61. QSAR-Co-X: an open source toolkit for multitarget QSAR modelling

    Article • Journal of Cheminformatics, April 2021, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  62. AKT Inhibitors: The Road Ahead to Computational Modeling-Guided Discovery

    Article • International Journal of Molecular Sciences, April 2021, MDPI AG

    M. Natalia D. S. Cordeiro

  63. Insights into the catalytic activity of trimetallic Al/Zn/Cu surfaces for the water gas shift reaction

    Article • Applied Surface Science, March 2021, Elsevier

    M. Natalia D. S. Cordeiro

  64. Light alcohols reforming towards renewable hydrogen production on multicomponent catalysts

    Article • Renewable and Sustainable Energy Reviews, March 2021, Elsevier

    M. Natalia D. S. Cordeiro

  65. New Mechanistic Insights on Carbon Nanotubes’ Nanotoxicity Using Isolated Submitochondrial Particles, Molecular Docking, and Nano-QSTR Approaches

    Article • Biology, February 2021, MDPI AG

    M. Natalia D. S. Cordeiro

  66. Rational development of molecular imprinted carbon paste electrode for Furazolidone detection: theoretical and experimental approach

    Article • Sensors and Actuators B Chemical, February 2021, Elsevier

    M. Natalia D. S. Cordeiro

  67. Exploring the conformational binding mechanism of fibrinogen induced by interactions with penicillin β-lactam antibiotic drugs

    Article • Journal of Molecular Liquids, February 2021, Elsevier

    M. Natalia D. S. Cordeiro

  68. Molecularly imprinted polymer-based electrochemical sensors for environmental analysis

    Article • Biosensors and Bioelectronics, January 2021, Elsevier

    M. Natalia D. S. Cordeiro

  69. First-principles-based kinetic Monte Carlo simulations of CO oxidation on catalytic Au(110) and Ag(110) surfaces

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro

  70. Medical Social Networks, Epidemiology and Health Systems

    Article • January 2021, IGI Global

    M. Natalia D. S. Cordeiro

  71. Handbook of Research on Determining the Reliability of Online Assessment and Distance Learning

    Article • January 2021, IGI Global

    M. Natalia D. S. Cordeiro

  72. Structure and noncovalent interactions in ionic liquids mixtures and deep eutectic solvents

    Article • January 2021, Elsevier

    M. Natalia D. S. Cordeiro

  73. QSAR-Co-X: An Open Source Toolkit for Multi-Target QSAR Modelling

    Article • December 2020, Research Square

    M. Natalia D. S. Cordeiro

  74. Hysteresis in the MD Simulations of Differential Capacitance at the Ionic Liquid–Au Interface

    Article • The Journal of Physical Chemistry Letters, November 2020, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  75. Targeting Beta-Blocker Drug–Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study

    Article • Molecules, November 2020, MDPI AG

    M. Natalia D. S. Cordeiro

  76. Supported Vanadium Catalysts: Heterogeneous Molecular Complexes, Electrocatalysis and Biomass Transformation

    Article • November 2020, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro, Prof. Clara Rodrigues Pereira, Filipe Teixeira

  77. PTML Multi-Label Algorithms: Models, Software, and Applications

    Article • Current Topics in Medicinal Chemistry, November 2020, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  78. Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures

    Article • Current Topics in Medicinal Chemistry, November 2020, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  79. Mapping the underlying mechanisms of fibrinogen benzothiazole drug interactions using computational and experimental approaches

    Article • International Journal of Biological Macromolecules, November 2020, Elsevier

    M. Natalia D. S. Cordeiro

  80. Computational modeling on mitochondrial channel nanotoxicity

    Article • Nano Today, October 2020, Elsevier

    M. Natalia D. S. Cordeiro

  81. New Mechanistic Insights on Carbon Nanotubes Nanotoxicity Using Isolated Submitochondrial Particles, Molecular Docking, and Nano-QSTR Approaches

    Article • September 2020, MDPI AG

    M. Natalia D. S. Cordeiro

  82. Developing a Multi-target Model to Predict the Activity of Monoamine Oxidase A and B Drugs

    Article • Current Topics in Medicinal Chemistry, August 2020, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  83. Understanding the Binding Specificity of G-Protein Coupled Receptors toward G-Proteins and Arrestins: Application to the Dopamine Receptor Family

    Article • Journal of Chemical Information and Modeling, July 2020, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  84. Covalent Functionalization of Graphene with PAMAM Dendrimer and Its Implications on Graphene’s Dispersion and Cytotoxicity

    Article • ACS Applied Polymer Materials, July 2020, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  85. Theoretical insights on helix repacking as the origin of P-glycoprotein promiscuity

    Article • Scientific Reports, June 2020, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  86. Drugs, Achievements and Educational Systems: Predictive Models for Society and Education through Speculative Data

    Article • June 2020, Universitat Politecnica de Valencia

    M. Natalia D. S. Cordeiro

  87. A unified in silico model based on perturbation theory for assessing the genotoxicity of metal oxide nanoparticles

    Article • Chemosphere, April 2020, Elsevier

    M. Natalia D. S. Cordeiro

  88. Probing the efficiency of platinum nanotubes for the H2 production by water gas shift reaction: A DFT study

    Article • Applied Catalysis B Environment and Energy, April 2020, Elsevier

    M. Natalia D. S. Cordeiro

  89. Advanced in Silico Methods for the Development of Anti- Leishmaniasis and Anti-Trypanosomiasis Agents

    Article • Current Medicinal Chemistry, March 2020, Bentham Science Publishers

    AMIT KUMAR HALDER, M. Natalia D. S. Cordeiro

  90. Interaction of Coumarin Phytoestrogens with ERα and ERβ: A Molecular Dynamics Simulation Study

    Article • Molecules, March 2020, MDPI AG

    M. Natalia D. S. Cordeiro

  91. Azithromycin electrochemical detection using a molecularly imprinted polymer prepared on a disposable screen-printed electrode

    Article • Analytical Methods, January 2020, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro

  92. Computational and experimental study of propeline: A choline chloride based deep eutectic solvent

    Article • Journal of Molecular Liquids, January 2020, Elsevier

    M. Natalia D. S. Cordeiro

  93. Importance of Data Curation in QSAR Studies Especially While Modeling Large-Size Datasets

    Article • January 2020, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  94. On the Relevance of Feature Selection Algorithms While Developing Non-linear QSARs

    Article • January 2020, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  95. Dynamical Rearrangement of Human Epidermal Growth Factor Receptor 2 upon Antibody Binding: Effects on the Dimerization

    Article • Biomolecules, November 2019, MDPI AG

    M. Natalia D. S. Cordeiro, Sandra Cabo Verde

  96. Influence of alcohols on the inter-ion interactions in ionic liquids: A molecular dynamics study

    Article • Journal of Molecular Liquids, November 2019, Elsevier

    M. Natalia D. S. Cordeiro

  97. Multi-Target Chemometric Modelling, Fragment Analysis and Virtual Screening with ERK Inhibitors as Potential Anticancer Agents

    Article • Molecules, October 2019, MDPI AG

    M. Natalia D. S. Cordeiro

  98. Alignment-Free Method to Predict Enzyme Classes and Subclasses

    Article • International Journal of Molecular Sciences, October 2019, MDPI AG

    M. Natalia D. S. Cordeiro

  99. New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques

    Article • Journal of Chemical Information and Modeling, September 2019, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  100. From biomedicinal to in silico models and back to therapeutics: a review on the advancement of peptidic modeling

    Article • Future Medicinal Chemistry, September 2019, Future Science

    M. Natalia D. S. Cordeiro

  101. On the role of the surface charge plane position at Au(hkl)–BMImPF6 interfaces

    Article • Electrochimica Acta, September 2019, Elsevier

    M. Natalia D. S. Cordeiro

  102. Structural and energetic evolution of fibrinogen toward to the betablocker interactions

    Article • International Journal of Biological Macromolecules, September 2019, Elsevier

    M. Natalia D. S. Cordeiro

  103. Development of Multi-Target Chemometric Models for the Inhibition of Class I PI3K Enzyme Isoforms: A Case Study Using QSAR-Co Tool

    Article • International Journal of Molecular Sciences, August 2019, MDPI AG

    M. Natalia D. S. Cordeiro

  104. CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring

    Article • Journal of Chemical Information and Modeling, August 2019, American Chemical Society (ACS)

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  105. Local structure and hydrogen bonding in liquid γ-butyrolactone and propylene carbonate: A molecular dynamics simulation

    Article • Journal of Molecular Liquids, August 2019, Elsevier

    M. Natalia D. S. Cordeiro

  106. Ensemble-Based Modeling of Chemical Compounds with Antimalarial Activity

    Article • Current Topics in Medicinal Chemistry, July 2019, Bentham Science Publishers

    Dr Emilio Benfenati, Professor Fernanda Borges, Professor Maria Natália DS Cordeiro, M. Natalia D. S. Cordeiro

  107. Distance Angle Descriptors of the Interionic and Ion–Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study

    Article • The Journal of Physical Chemistry B, June 2019, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  108. Salt separation from water using graphene oxide nanochannels: A molecular dynamics simulation study

    Article • Desalination, June 2019, Elsevier

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  109. Probing the Environmental Toxicity of Deep Eutectic Solvents and Their Components: An In Silico Modeling Approach

    Article • ACS Sustainable Chemistry & Engineering, May 2019, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  110. QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models

    Article • Journal of Chemical Information and Modeling, May 2019, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  111. PTML Model of Enzyme Subclasses for Mining the Proteome of Biofuel Producing Microorganisms

    Article • Journal of Proteome Research, May 2019, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  112. Computational MitoTarget Scanning Based on Topological Vacancies of Single-Walled Carbon Nanotubes with the Human Mitochondrial Voltage-Dependent Anion Channel (hVDAC1)

    Article • Chemical Research in Toxicology, March 2019, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  113. Improving Vibrational Mode Interpretation Using Bayesian Regression

    Article • Journal of Chemical Theory and Computation, December 2018, American Chemical Society (ACS)

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  114. MitoTarget Modeling Using ANN-Classification Models Based on Fractal SEM Nano-Descriptors: Carbon Nanotubes as Mitochondrial F0F1-ATPase Inhibitors

    Article • Journal of Chemical Information and Modeling, November 2018, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  115. Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

    Article • Computer Physics Communications, November 2018, Elsevier

    M. Natalia D. S. Cordeiro

  116. Prediction of the Toxicity of Binary Mixtures by QSAR Approach Using the Hypothetical Descriptors

    Article • International Journal of Molecular Sciences, October 2018, MDPI AG

    M. Natalia D. S. Cordeiro

  117. Structure and kinetics of water in highly confined conditions: A molecular dynamics simulation study

    Article • Journal of Molecular Liquids, October 2018, Elsevier

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  118. In Silico Studies Targeting G-protein Coupled Receptors for Drug Research Against Parkinson’s Disease

    Article • Current Neuropharmacology, June 2018, Bentham Science Publishers

    Professor Maria Natália DS Cordeiro, Agostinho Lemos, M. Natalia D. S. Cordeiro

  119. QSAR modelling: a therapeutic patent review 2010-present

    Article • Expert Opinion on Therapeutic Patents, May 2018, Taylor & Francis

    AMIT KUMAR HALDER, M. Natalia D. S. Cordeiro

  120. Cetuximab and the Head and Neck Squamous Cell Cancer

    Article • Current Topics in Medicinal Chemistry, May 2018, Bentham Science Publishers

    Professor Maria Natália DS Cordeiro, M. Natalia D. S. Cordeiro

  121. Looking for New Inhibitors for the Epidermal Growth Factor Receptor

    Article • Current Topics in Medicinal Chemistry, May 2018, Bentham Science Publishers

    Professor Maria Natália DS Cordeiro, M. Natalia D. S. Cordeiro

  122. Editorial: Head and Neck Cancer: Recent Findings and New Targets

    Article • Current Topics in Medicinal Chemistry, May 2018, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  123. Exploring rare chemical phenomena using fractional nuclear charges: The cis- effect in N2 F2

    Article • International Journal of Quantum Chemistry, May 2018, Wiley

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  124. Estimation of the Toxicity of Different Substituted Aromatic Compounds to the Aquatic Ciliate Tetrahymena pyriformis by QSAR Approach

    Article • Molecules, April 2018, MDPI AG

    M. Natalia D. S. Cordeiro

  125. Author Correction: Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies

    Article • Scientific Reports, April 2018, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  126. A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents

    Article • PLOS One, February 2018, PLOS

    Dr Huong Le-Thi-Thu, Assoc. Prof. Dr Hai Pham-The, Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  127. A further development of the QNAR model to predict the cellular uptake of nanoparticles by pancreatic cancer cells

    Article • Food and Chemical Toxicology, February 2018, Elsevier

    M. Natalia D. S. Cordeiro

  128. Detection of simple inorganic and organic molecules over Cu-decorated circumcoronene: a combined DFT and QTAIM study

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  129. Advanced Chemometric Modeling Approaches for the Design of Multitarget Drugs Against Neurodegenerative Diseases

    Article • January 2018, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  130. A DFT and QTAIM study of the adsorption of organic molecules over the copper-doped coronene and circumcoronene

    Article • Physica E Low-dimensional Systems and Nanostructures, January 2018, Elsevier

    M. Natalia D. S. Cordeiro

  131. Enhancement of differential double layer capacitance and charge accumulation by tuning the composition of ionic liquids mixtures

    Article • Electrochimica Acta, January 2018, Elsevier

    M. Natalia D. S. Cordeiro

  132. Influence of the anion on the properties of ionic liquid mixtures: a molecular dynamics study

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro

  133. Mixed Self-Assembled Monolayers on Gold Nanoparticles: Synthesis, Properties, and Applications

    Article • January 2018, Elsevier

    M. Natalia D. S. Cordeiro

  134. Mr. Silva and Patient Zero: A Medical Social Network and Data Visualization Information System

    Article • January 2018, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  135. On the thickness of the double layer in ionic liquids

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro

  136. Water dissociation on multimetallic catalysts

    Article • Applied Catalysis B Environment and Energy, December 2017, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  137. Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study

    Article • The Journal of Physical Chemistry A, November 2017, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  138. New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics

    Article • The Journal of Physical Chemistry B, November 2017, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  139. Fusing Docking Scoring Functions Improves the Virtual Screening Performance for Discovering Parkinson's Disease Dual Target Ligands

    Article • Current Neuropharmacology, November 2017, Bentham Science Publishers

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  140. Chemoinformatics Profiling of the Chromone Nucleus as a MAO-B/A2AAR Dual Binding Scaffold

    Article • Current Neuropharmacology, November 2017, Bentham Science Publishers

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  141. Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies

    Article • Scientific Reports, November 2017, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  142. From flamingo dance to (desirable) drug discovery: a nature-inspired approach

    Article • Drug Discovery Today, October 2017, Elsevier

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  143. Computer-Aided Drug Design Approaches to Study Key Therapeutic Targets in Alzheimer’s Disease

    Article • September 2017, Springer Science + Business Media

    Agostinho Lemos, M. Natalia D. S. Cordeiro

  144. Probing the toxicity of nanoparticles: a unified in silico machine learning model based on perturbation theory

    Article • Nanotoxicology, August 2017, Taylor & Francis

    M. Natalia D. S. Cordeiro

  145. Consensus strategy in genes prioritization and combined bioinformatics analysis for preeclampsia pathogenesis

    Article • BMC Medical Genomics, August 2017, Springer Science + Business Media

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  146. Erratum to: Fragment-based in silico modeling of multi-target inhibitors against breast cancer-related proteins

    Article • Molecular Diversity, August 2017, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  147. Advanced In Silico Approaches for Drug Discovery: Mining Information from Multiple Biological and Chemical Data Through mtk- QSBER and pt-QSPR Strategies

    Article • Current Medicinal Chemistry, July 2017, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  148. De novo computational design of compounds virtually displaying potent antibacterial activity and desirable in vitro ADMET profiles

    Article • Medicinal Chemistry Research, June 2017, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  149. Speeding up Early Drug Discovery in Antiviral Research: A Fragment-Based in Silico Approach for the Design of Virtual Anti-Hepatitis C Leads

    Article • ACS Combinatorial Science, May 2017, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  150. Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study

    Article • Langmuir, March 2017, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  151. Rational Design of Multi-Target Estrogen Receptors ERα and ERβ by QSAR Approaches

    Article • Current Drug Targets, February 2017, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  152. Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations

    Article • The Journal of Physical Chemistry C, February 2017, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  153. Biopolymers for Medical Applications

    Article • February 2017, Taylor & Francis

    M. Natalia D. S. Cordeiro

  154. Fragment-based in silico modeling of multi-target inhibitors against breast cancer-related proteins

    Article • Molecular Diversity, February 2017, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  155. Ruthenium–Platinum Catalysts and Direct Methanol Fuel Cells (DMFC): A Review of Theoretical and Experimental Breakthroughs

    Article • Catalysts, February 2017, MDPI AG

    M. Natalia D. S. Cordeiro

  156. Driving Forces in the Sharpless Epoxidation Reaction: A Coupled AIMD/QTAIM Study

    Article • Inorganic Chemistry, January 2017, American Chemical Society (ACS)

    Professor Cristina Freire, Filipe Teixeira, M. Natalia D. S. Cordeiro

  157. Prediction of metallic nanotube reactivity for H2O activation

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    José Gomes, M. Natalia D. S. Cordeiro

  158. Machine Learning Approach to Predict Enzyme Subclasses

    Article • January 2017, Elsevier

    M. Natalia D. S. Cordeiro

  159. Speeding Up the Virtual Design and Screening of Therapeutic Peptides

    Article • January 2017, Elsevier

    M. Natalia D. S. Cordeiro

  160. QSAR-Based Studies of Nanomaterials in the Environment

    Article • January 2017, IGI Global

    M. Natalia D. S. Cordeiro

  161. QSAR-Based Studies of Nanomaterials in the Environment

    Article • January 2017, IGI Global

    M. Natalia D. S. Cordeiro

  162. Strengths, Weaknesses, Opportunities and Threats: Computational Studies of Mn- and Fe-Catalyzed Epoxidations

    Article • Catalysts, December 2016, MDPI AG

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  163. Predictors of satisfaction in patient with silicone breast implants and its association with drug intake habits

    Article • Acta Chirurgica Belgica, November 2016, Taylor & Francis

    M. Natalia D. S. Cordeiro

  164. Probing the Hypothesis of SAR Continuity Restoration by the Removal of Activity Cliffs Generators in QSAR

    Article • Current Pharmaceutical Design, November 2016, Bentham Science Publishers

    Professor Maria Natália DS Cordeiro, Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  165. Improved Force Field Model for the Deep Eutectic Solvent Ethaline: Reliable Physicochemical Properties

    Article • The Journal of Physical Chemistry B, September 2016, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  166. A Machine Learning Approach for Hot-Spot Detection at Protein-Protein Interfaces

    Article • International Journal of Molecular Sciences, July 2016, MDPI AG

    Dr. Alexandre M.J.J. Bonvin, M. Natalia D. S. Cordeiro

  167. Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen

    Article • International Journal of Molecular Sciences, July 2016, MDPI AG

    M. Natalia D. S. Cordeiro

  168. Enabling the Discovery and Virtual Screening of Potent and Safe Antimicrobial Peptides. Simultaneous Prediction of Antibacterial Activity and Cytotoxicity

    Article • ACS Combinatorial Science, July 2016, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  169. Striped gold nanoparticles: New insights from molecular dynamics simulations

    Article • The Journal of Chemical Physics, June 2016, American Institute of Physics

    M. Natalia D. S. Cordeiro

  170. Ligand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A2A Adenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors

    Article • Current Pharmaceutical Design, May 2016, Bentham Science Publishers

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  171. Effect of the Exchange-Correlation Potential on the Transferability of Brønsted–Evans–Polanyi Relationships in Heterogeneous Catalysis

    Article • Journal of Chemical Theory and Computation, April 2016, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  172. Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers

    Article • Chemistry of Materials, April 2016, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  173. Roots of Acetate-Vanadium Linkage Isomerism: A QTAIM Study

    Article • Inorganic Chemistry, April 2016, American Chemical Society (ACS)

    Professor Cristina Freire, Filipe Teixeira, M. Natalia D. S. Cordeiro

  174. First Multitarget Chemo-Bioinformatic Model To Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens

    Article • Journal of Chemical Information and Modeling, March 2016, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  175. Efficient and biologically relevant consensus strategy for Parkinson’s disease gene prioritization

    Article • BMC Medical Genomics, March 2016, Springer Science + Business Media

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  176. Interactions in the ionic liquid [EMIM][FAP]: a coupled experimental and computational analysis

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  177. Methanol dissociation on bimetallic surfaces: validity of the general Brønsted–Evans–Polanyi relationship for O–H bond cleavage

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    José Gomes, M. Natalia D. S. Cordeiro

  178. A computational study of the interaction of graphene structures with biomolecular units

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro

  179. Measurement artifacts identified in the UV–vis spectroscopic study of adduct formation within the context of molecular imprinting of naproxen

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, January 2016, Elsevier

    M. Natalia D. S. Cordeiro

  180. Molecular dynamics study of wetting behavior of grafted thermo-responsive PNIPAAm brushes

    Article • Soft Matter, January 2016, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro

  181. On the effects of the basis set superposition error on the change of QTAIM charges in adduct formation. Application to complexes between morphine and cocaine and their main metabolites

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro

  182. Competitive Paths for Methanol Decomposition on Ruthenium: A DFT Study

    Article • The Journal of Physical Chemistry C, November 2015, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  183. Review of Structures Containing Fullerene-C60 for Delivery of Antibacterial Agents. Multitasking model for Computational Assessment of Safety Profiles

    Article • Current Bioinformatics, November 2015, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  184. Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands

    Article • Journal of Chemical Information and Modeling, September 2015, American Chemical Society (ACS)

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  185. Molecular Dynamics Simulations of Poly(ethylene oxide) Grafted onto Silica Immersed in Melt of Homopolymers

    Article • Langmuir, August 2015, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  186. Mechanistic Study of Carbon Monoxide Methanation over Pure and Rhodium- or Ruthenium-Doped Nickel Catalysts

    Article • The Journal of Physical Chemistry C, July 2015, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  187. Molecular Dynamics Study of the Gold/Ionic Liquids Interface

    Article • The Journal of Physical Chemistry B, July 2015, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  188. Multi-Target QSAR Approaches for Modeling Protein Inhibitors. Simultaneous Prediction of Activities Against Biomacromolecules Present in Gram-Negative Bacteria

    Article • Current Topics in Medicinal Chemistry, June 2015, Bentham Science Publishers

    Mr Alejandro Speck-Planche, M. Natalia D. S. Cordeiro

  189. Quinoxaline, its derivatives and applications: A State of the Art review

    Article • European Journal of Medicinal Chemistry, June 2015, Elsevier

    M. Natalia D. S. Cordeiro

  190. Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold

    Article • Theoretical Chemistry Accounts, May 2015, Springer Science + Business Media

    Filipe Teixeira, José Gomes, M. Natalia D. S. Cordeiro

  191. Classification of Natural Estrogen-Like Isoflavonoids and Diphenolics by QSAR Tools

    Article • Mini-Reviews in Medicinal Chemistry, April 2015, Bentham Science Publishers

    Professor Maria Natália DS Cordeiro, M. Natalia D. S. Cordeiro

  192. Computer-Aided Discovery in Antimicrobial Research: In Silico Model for Virtual Screening of Potent and Safe Anti-Pseudomonas Agents

    Article • Combinatorial Chemistry & High Throughput Screening, April 2015, Bentham Science Publishers

    Mr Alejandro Speck-Planche, M. Natalia D. S. Cordeiro

  193. Solvent Accessible Surface Area-Based Hot-Spot Detection Methods for Protein–Protein and Protein–Nucleic Acid Interfaces

    Article • Journal of Chemical Information and Modeling, April 2015, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  194. Structure of Mixed Self-Assembled Monolayers on Gold Nanoparticles at Three Different Arrangements

    Article • The Journal of Physical Chemistry C, January 2015, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  195. Multitasking models for quantitative structure–biological effect relationships: current status and future perspectives to speed up drug discovery

    Article • Expert Opinion on Drug Discovery, January 2015, Informa Healthcare

    Mr Alejandro Speck-Planche, M. Natalia D. S. Cordeiro

  196. Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?

    Article • Catalysts, January 2015, MDPI AG

    José Gomes, M. Natalia D. S. Cordeiro

  197. Simple descriptors for assessing the outcome of aza-Diels–Alder reactions

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  198. Computational modeling in nanomedicine: prediction of multiple antibacterial profiles of nanoparticles using a quantitative structure–activity relationship perturbation model

    Article • Nanomedicine, January 2015, Future Medicine

    M. Natalia D. S. Cordeiro

  199. QSAR-Based Studies of Nanomaterials in the Environment

    Article • January 2015, IGI Global

    M. Natalia D. S. Cordeiro

  200. Effect of replacing [NTf2] by [PF6] anion on the [BMIm][NTf2] ionic liquid confined by gold

    Article • Molecular Simulation, December 2014, Taylor & Francis

    M. Natalia D. S. Cordeiro

  201. Computational Tool for Risk Assessment of Nanomaterials: Novel QSTR-Perturbation Model for Simultaneous Prediction of Ecotoxicity and Cytotoxicity of Uncoated and Coated Nanoparticles under Multiple Experimental Conditions

    Article • Environmental Science & Technology, December 2014, American Chemical Society (ACS)

    Professor Juan M. Ruso, IKERBASQUE Professor Humberto González-Díaz, M. Natalia D. S. Cordeiro

  202. Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions

    Article • Environment International, December 2014, Elsevier

    Professor Juan M. Ruso, IKERBASQUE Professor Humberto González-Díaz, M. Natalia D. S. Cordeiro

  203. Chemoinformatics for medicinal chemistry:in silicomodel to enable the discovery of potent and safer anti-cocci agents

    Article • Future Medicinal Chemistry, December 2014, Future Science

    M. Natalia D. S. Cordeiro

  204. A General ANN-Based Multitasking Model for the Discovery of Potent and Safer Antibacterial Agents

    Article • November 2014, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  205. Molecular Dynamics Simulations of Complex Mixtures Aimed at the Preparation of Naproxen-Imprinted Xerogels

    Article • Journal of Chemical Information and Modeling, November 2014, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  206. Effects of Axial Coordination on Immobilized Mn(salen) Catalysts

    Article • The Journal of Physical Chemistry A, November 2014, American Chemical Society (ACS)

    Filipe Teixeira, Professor Cristina Freire, M. Natalia D. S. Cordeiro

  207. Review of Current Chemoinformatic Tools for Modeling Important Aspects of CYPsmediated Drug Metabolism. Integrating Metabolism Data with Other Biological Profiles to Enhance Drug Discovery

    Article • Current Drug Metabolism, October 2014, Bentham Science Publishers

    Mr Alejandro Speck-Planche, M. Natalia D. S. Cordeiro

  208. How reliable is the ReaxFF potential for describing the structure of alkanethiols on gold? A molecular dynamics study

    Article • International Journal of Modeling Simulation and Scientific Computing, October 2014, World Scientific Pub Co Pte Lt

    M. Natalia D. S. Cordeiro

  209. Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?

    Article • Drug Discovery Today, August 2014, Elsevier

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  210. Dynamic Structure of NGF and proNGF Complexed with p75NTR: Pro-Peptide Effect

    Article • Journal of Chemical Information and Modeling, June 2014, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  211. Computer-aided nanotoxicology: assessing cytotoxicity of nanoparticles under diverse experimental conditions by using a novel QSTR-perturbation approach

    Article • Nanoscale, June 2014, Royal Society of Chemistry

    Mr Alejandro Speck-Planche, Professor Juan M. Ruso, IKERBASQUE Professor Humberto González-Díaz, M. Natalia D. S. Cordeiro

  212. Generalized Brønsted–Evans–Polanyi relationships and descriptors for O–H bond cleavage of organic molecules on transition metal surfaces

    Article • Journal of Catalysis, May 2014, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  213. Molecular dynamics study of mixed alkanethiols covering a gold surface at three different arrangements

    Article • Chemical Physics Letters, April 2014, Elsevier

    M. Natalia D. S. Cordeiro

  214. How reliable is the ReaxFF Potential for Describing the Structure of Alkanethiols on Gold? A Molecular Dynamics Study

    Article • Journal of Physics Conference Series, March 2014, Institute of Physics Publishing

    M. Natalia D. S. Cordeiro

  215. Dermic diffusion and stratum corneum: A state of the art review of mathematical models

    Article • Journal of Controlled Release, March 2014, Elsevier

    M. Natalia D. S. Cordeiro

  216. Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

    Article • The Journal of Physical Chemistry A, February 2014, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  217. Prediction of the Estrogen Receptor Binding Affinity for both hERα and hERβ by QSAR Approaches

    Article • Letters in Drug Design & Discovery, February 2014, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  218. Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites

    Article • The Journal of Physical Chemistry C, January 2014, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  219. Simultaneous Virtual Prediction of Anti-Escherichia coli Activities and ADMET Profiles: A Chemoinformatic Complementary Approach for High-Throughput Screening

    Article • ACS Combinatorial Science, January 2014, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  220. Charge distribution in Mn(salen) complexes

    Article • International Journal of Quantum Chemistry, January 2014, Wiley

    Ricardo Mosquera, Professor Cristina Freire, Filipe Teixeira, M. Natalia D. S. Cordeiro

  221. Principal component analysis of Mn(salen) catalysts

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Filipe Teixeira, Professor Cristina Freire, M. Natalia D. S. Cordeiro

  222. Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations

    Article • Journal of Molecular Liquids, January 2014, Elsevier

    M. Natalia D. S. Cordeiro

  223. Editorial (Thematic Issue: Current Tendencies in Antimicrobial Research: Medicinal Chemistry of Antibacterial Agents and Advances in the Use of Computational Methodologies)

    Article • Current Topics in Medicinal Chemistry, December 2013, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  224. Evolution of Graph Theory-Based QSAR Methods and their Applications to the Search for New Antibacterial Agents

    Article • Current Topics in Medicinal Chemistry, December 2013, Bentham Science Publishers

    Mr Alejandro Speck-Planche, M. Natalia D. S. Cordeiro

  225. Editorial (Thematic Issue: Nosocomial Infections: An Increasing Challenge to Medicinal Chemistry)

    Article • Current Topics in Medicinal Chemistry, December 2013, Bentham Science Publishers

    Professor Maria Natália DS Cordeiro, M. Natalia D. S. Cordeiro

  226. Calculation of the Intrinsic Solvation Free Energy Profile of an Ionic Penetrant Across a Liquid–Liquid Interface with Computer Simulations

    Article • The Journal of Physical Chemistry B, December 2013, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  227. Model for High-Throughput Screening of Multitarget Drugs in Chemical Neurosciences: Synthesis, Assay, and Theoretic Study of Rasagiline Carbamates

    Article • ACS Chemical Neuroscience, October 2013, American Chemical Society (ACS)

    IKERBASQUE Professor Humberto González-Díaz, M. Natalia D. S. Cordeiro

  228. Chemoinformatics Profiling of Ionic Liquids—Uncovering Structure-Cytotoxicity Relationships With Network-like Similarity Graphs

    Article • Toxicological Sciences, September 2013, Oxford University Press (OUP)

    M. Natalia D. S. Cordeiro

  229. Chemoinformatics Profiling of Ionic Liquids—Automatic and Chemically Interpretable Cytotoxicity Profiling, Virtual Screening, and Cytotoxicophore Identification

    Article • Toxicological Sciences, September 2013, Oxford University Press (OUP)

    M. Natalia D. S. Cordeiro

  230. 3D-QSAR Methodologies and Molecular Modeling in Bioinformatics for the Search of Novel Anti-HIV Therapies: Rational Design of Entry Inhibitors

    Article • Current Bioinformatics, August 2013, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  231. Challenging the limits of detection of sialylated Thomsen-Friedenreich antigens by in-gel deglycosylation and nano-LC-MALDI-TOF-MS

    Article • Electrophoresis, July 2013, Wiley

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  232. DFT Study of the Adsorption of d-(l-)Cysteine on Flat and Chiral Stepped Gold Surfaces

    Article • Langmuir, July 2013, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  233. DFT study on the reaction of O2 dissociation catalyzed by gold surfaces doped with transition metal atoms

    Article • Applied Catalysis A General, May 2013, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  234. Recent Advances on QSAR-Based Profiling of Agonist and Antagonist A3 Adenosine Receptor Ligands

    Article • Current Topics in Medicinal Chemistry, May 2013, Bentham Science Publishers

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  235. Aza-Diels–Alder addition of cyclopentadiene to propynyliminoglyoxylates

    Article • Computational and Theoretical Chemistry, May 2013, Elsevier

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  236. Unified Multi-target Approach for the Rational in silico Design of Anti-bladder Cancer Agents

    Article • Anti-Cancer Agents in Medicinal Chemistry, May 2013, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  237. Chemoinformatics for rational discovery of safe antibacterial drugs: Simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals

    Article • Bioorganic & Medicinal Chemistry, May 2013, Elsevier

    M. Natalia D. S. Cordeiro

  238. Review of quantitative structure-activity/property relationship studies of dyes: recent advances and perspectives

    Article • Coloration Technology, April 2013, Wiley

    M. Natalia D. S. Cordeiro

  239. TOPS-MODE model of multiplexing neuroprotective effects of drugs and experimental-theoretic study of new 1,3-rasagiline derivatives potentially useful in neurodegenerative diseases

    Article • Bioorganic & Medicinal Chemistry, April 2013, Elsevier

    IKERBASQUE Professor Humberto González-Díaz, M. Natalia D. S. Cordeiro

  240. Mechanism of aziridination of styrene catalyzed by copper(I) bis(oxazoline)

    Article • International Journal of Quantum Chemistry, March 2013, Wiley

    M. Natalia D. S. Cordeiro

  241. New insights toward the discovery of antibacterial agents: Multi-tasking QSBER model for the simultaneous prediction of anti-tuberculosis activity and toxicological profiles of drugs

    Article • European Journal of Pharmaceutical Sciences, March 2013, Elsevier

    Mr Alejandro Speck-Planche, M. Natalia D. S. Cordeiro

  242. A DFT study of the NO dissociation on gold surfaces doped with transition metals

    Article • The Journal of Chemical Physics, February 2013, American Institute of Physics

    José Gomes, M. Natalia D. S. Cordeiro

  243. Desirability-based Multi-criteria Virtual Screening of Selective Antimicrobial Cyclic β-Hairpin Cationic Peptidomimetics

    Article • Current Pharmaceutical Design, February 2013, Bentham Science Publishers

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  244. Multi-Target Inhibitors for Proteins Associated with Alzheimer: In Silico Discovery using Fragment-Based Descriptors

    Article • Current Alzheimer Research, February 2013, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  245. Prediction of the baseline toxicity of non-polar narcotic chemical mixtures by QSAR approach

    Article • Chemosphere, February 2013, Elsevier

    M. Natalia D. S. Cordeiro

  246. Computational and Experimental Study of the Effect of PEG in the Preparation of Damascenone-Imprinted Xerogels

    Article • Langmuir, January 2013, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  247. Combining QSAR classification models for predictive modeling of human monoamine oxidase inhibitors

    Article • European Journal of Medicinal Chemistry, January 2013, Elsevier

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  248. QSAR Studies of PTP1B Inhibitors: 1, 2-Naphthoquinone Derivatives

    Article • Letters in Drug Design & Discovery, December 2012, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  249. Desirability-Based Multi-Objective QSAR in Drug Discovery

    Article • Mini-Reviews in Medicinal Chemistry, September 2012, Bentham Science Publishers

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  250. QSAR Studies of PTP1B Inhibitors: Recent Advances and Perspectives

    Article • Current Medicinal Chemistry, September 2012, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  251. Discovery of MAO-B Inhibitors - Present Status and Future Directions Part I: Oxygen Heterocycles and Analogs

    Article • Mini-Reviews in Medicinal Chemistry, September 2012, Bentham Science Publishers

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  252. In Silico Discovery and Virtual Screening of Multi-Target Inhibitors for Proteins in Mycobacterium tuberculosis

    Article • Combinatorial Chemistry & High Throughput Screening, August 2012, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  253. Chemoinformatics in anti-cancer chemotherapy: Multi-target QSAR model for the in silico discovery of anti-breast cancer agents

    Article • European Journal of Pharmaceutical Sciences, August 2012, Elsevier

    M. Natalia D. S. Cordeiro

  254. Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents

    Article • Bioorganic & Medicinal Chemistry, August 2012, Elsevier

    M. Natalia D. S. Cordeiro

  255. Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

    Article • The Journal of Chemical Physics, July 2012, American Institute of Physics

    José Gomes, Francesc Illas, M. Natalia D. S. Cordeiro

  256. Bridging Chemical and Biological Space: QSAR Probing Using 3D Molecular Descriptors

    Article • July 2012, Bentham Science Publishers

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  257. QSAR, Complex Networks, Principal Components and Partial Order Analysis of Drug Cardiotoxicity with Proteome Mass- Spectra Topological Indices

    Article • July 2012, Bentham Science Publishers

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  258. Overview of QSAR Modelling in Rational Drug Design

    Article • July 2012, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  259. Predicting multiple ecotoxicological profiles in agrochemical fungicides: A multi-species chemoinformatic approach

    Article • Ecotoxicology and Environmental Safety, June 2012, Elsevier

    M. Natalia D. S. Cordeiro

  260. Chemoinformatics in Multi-target Drug Discovery for Anti-cancer Therapy: In Silico Design of Potent and Versatile Anti-brain Tumor Agents

    Article • Anti-Cancer Agents in Medicinal Chemistry, May 2012, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  261. Discovery of Anti-Alzheimer Agents: Current Ligand-Based Approaches toward the Design of Acetylcholinesterase Inhibitors

    Article • Mini-Reviews in Medicinal Chemistry, May 2012, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  262. Unraveling the mechanism of the NO reduction by CO on gold based catalysts

    Article • May 2012, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  263. Water Dissociation on Bimetallic Surfaces: General Trends

    Article • The Journal of Physical Chemistry C, April 2012, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  264. On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces

    Article • Journal of Chemical Theory and Computation, April 2012, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  265. The Impact of Triamcinolone Acetonide in Early Breast Capsule Formation in a Rabbit Model

    Article • Aesthetic Plastic Surgery, April 2012, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  266. Recent Advances on A3 Adenosine Receptor Antagonists by QSAR Tools

    Article • Current Topics in Medicinal Chemistry, March 2012, Bentham Science Publishers

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  267. Role of Ligand-Based Drug Design Methodologies toward the Discovery of New Anti- Alzheimer Agents: Futures Perspectives in Fragment-Based Ligand Design

    Article • Current Medicinal Chemistry, March 2012, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  268. Computer-Aided Drug Design Methodologies Toward the Design of Anti-Hepatitis C Agents

    Article • Current Topics in Medicinal Chemistry, March 2012, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  269. Molecular Dynamics Study of Poly(Ethylene Oxide) Chains Densely Grafted on Siloxane Surface in Dry Conditions

    Article • The Journal of Physical Chemistry C, February 2012, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  270. A systematic molecular simulation study of ionic liquid surfaces using intrinsic analysis methods

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro

  271. Bacterial Resistance

    Article • Biochemistry & Pharmacology Open Access, January 2012, OMICS Publishing Group

    Ricardo Ferraz, M. Natalia D. S. Cordeiro

  272. Ionic and radical adsorption on the Au(hkl) surfaces: A DFT study

    Article • Surface Science, January 2012, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  273. A ligand-based approach for the in silico discovery of multi-target inhibitors for proteins associated with HIV infection

    Article • Molecular BioSystems, January 2012, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro

  274. Jointly Handling Potency and Toxicity of Antimicrobial Peptidomimetics by Simple Rules from Desirability Theory and Chemoinformatics

    Article • Journal of Chemical Information and Modeling, December 2011, American Chemical Society (ACS)

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  275. Fragment-based QSAR model toward the selection of versatile anti-sarcoma leads

    Article • European Journal of Medicinal Chemistry, December 2011, Elsevier

    M. Natalia D. S. Cordeiro

  276. Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping

    Article • Catalysts, November 2011, MDPI AG

    José Gomes, M. Natalia D. S. Cordeiro

  277. Affinity prediction on A3 adenosine receptor antagonists: The chemometric approach

    Article • Bioorganic & Medicinal Chemistry, November 2011, Elsevier

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  278. Multi-target drug discovery in anti-cancer therapy: Fragment-based approach toward the design of potent and versatile anti-prostate cancer agents

    Article • Bioorganic & Medicinal Chemistry, November 2011, Elsevier

    M. Natalia D. S. Cordeiro

  279. Two New Parameters Based on Distances in a Receiver Operating Characteristic Chart for the Selection of Classification Models

    Article • Journal of Chemical Information and Modeling, October 2011, American Chemical Society (ACS)

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  280. Molecular Dynamics Study of Water Interacting with Siloxane Surface Modified by Poly(ethylene oxide) Chains

    Article • The Journal of Physical Chemistry C, September 2011, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  281. Animal Model of Implant Capsular Contracture: Effects of Chitosan

    Article • Aesthetic Surgery Journal, June 2011, Oxford University Press (OUP)

    M. Natalia D. S. Cordeiro

  282. On the theoretical understanding of the unexpected O2activation by nanoporous gold

    Article • Chemical Communications, June 2011, Royal Society of Chemistry

    José Gomes, M. Natalia D. S. Cordeiro

  283. Solvation Free Energy Profile of the SCN– Ion across the Water–1,2-Dichloroethane Liquid/Liquid Interface. A Computer Simulation Study

    Article • The Journal of Physical Chemistry C, May 2011, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  284. Effects of Coagulase-Negative Staphylococci and Fibrin on Breast Capsule Formation in a Rabbit Model

    Article • Aesthetic Surgery Journal, May 2011, Oxford University Press (OUP)

    M. Natalia D. S. Cordeiro

  285. Response to “Comment on ‘Uncertainties in scaling factors for ab initio vibrational zero-point energies’ and ‘Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional’” [J. Chem. Phys. 134, ...

    Article • The Journal of Chemical Physics, April 2011, American Institute of Physics

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  286. Molecular Dynamics Study of Hydrated Poly(ethylene oxide) Chains Grafted on Siloxane Surface

    Article • Macromolecules, April 2011, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  287. Hydration Structure of Cocaine and its Metabolites: A Molecular Dynamics Study

    Article • Journal of Solution Chemistry, March 2011, Springer Science + Business Media

    Ricardo Mosquera, Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  288. Molecular Dynamics Simulations of Pregelification Mixtures for the Production of Imprinted Xerogels

    Article • Langmuir, March 2011, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  289. Physical Properties at the Base for the Development of an All-Atom Force Field for Ethylene Glycol

    Article • The Journal of Physical Chemistry B, March 2011, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  290. Application of Bioinformatics for the Search of Novel Anti-Viral Therapies: Rational Design of Anti-Herpes Agents

    Article • Current Bioinformatics, March 2011, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  291. Effects of Fibrin, Thrombin, and Blood on Breast Capsule Formation in a Preclinical Model

    Article • Aesthetic Surgery Journal, March 2011, Oxford University Press (OUP)

    M. Natalia D. S. Cordeiro

  292. DFT study on the NO oxidation on a flat gold surface model

    Article • Chemical Physics Letters, February 2011, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  293. Towards the Discovery of a Novel Class of Monoamine Oxidase Inhibitors: Structure-Property-Activity and Docking Studies on Chromone Amides

    Article • ChemMedChem, January 2011, Wiley

    Professor Fernanda Borges, Filipe Teixeira, M. Natalia D. S. Cordeiro

  294. What does an ionic liquid surface really look like? Unprecedented details from molecular simulations

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro

  295. Descriptors controlling the catalytic activity of metallic surfaces toward water splitting

    Article • Journal of Catalysis, November 2010, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  296. A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces. 1. Surface Site Distributions

    Article • The Journal of Physical Chemistry C, November 2010, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  297. A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces: 2. Density Profiles

    Article • The Journal of Physical Chemistry C, October 2010, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  298. Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional

    Article • The Journal of Chemical Physics, September 2010, American Institute of Physics

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  299. On the stability of metal-aminoacid complexes in water based on water-ligand exchange reactions and electronic properties: Detailed study on iron-glycine hexacoordinated complexes

    Article • Journal of Computational Chemistry, September 2010, Wiley

    M. Natalia D. S. Cordeiro

  300. Long-Term Follow-Up of Breast Capsule Contracture Rates in Cosmetic and Reconstructive Cases

    Article • Plastic & Reconstructive Surgery, September 2010, Wolters Kluwer Health

    M. Natalia D. S. Cordeiro

  301. Theoretical study of morphine and heroin: Conformational study in gas phase and aqueous solution and electron distribution analysis

    Article • International Journal of Quantum Chemistry, July 2010, Wiley

    Ricardo Mosquera, M. Natalia D. S. Cordeiro

  302. A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces. 1. Surface Site Distributions

    Article • The Journal of Physical Chemistry C, June 2010, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  303. DFT study on the reaction of NO oxidation on a stepped gold surface

    Article • Applied Catalysis A General, May 2010, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  304. QSAR models to predict mutagenicity of acrylates, methacrylates and α,β-unsaturated carbonyl compounds

    Article • Dental Materials, May 2010, Elsevier

    M. Natalia D. S. Cordeiro

  305. Prioritizing Hits with Appropriate Trade-Offs Between HIV-1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability-Based Multiobjective Optimization and Ranking

    Article • Molecular Informatics, April 2010, Wiley

    Professor Fernanda Borges, Assoc. Prof. Dr Hai Pham-The, M. Natalia D. S. Cordeiro

  306. Multidimensional Drug Design: Simultaneous Analysis of Binding and Relative Efficacy Profiles of N6-substituted-4′-thioadenosines A3 Adenosine Receptor Agonists

    Article • Chemical Biology & Drug Design, April 2010, Wiley

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  307. Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(hkl) surfaces

    Article • Journal of Molecular Structure THEOCHEM, April 2010, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  308. Water adsorption and dissociation on the Au(321) stepped surface

    Article • Journal of Molecular Structure THEOCHEM, April 2010, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  309. Quantitative structure-activity relationship modelling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach

    Article • SAR and QSAR in Environmental Research, April 2010, Taylor & Francis

    M. Natalia D. S. Cordeiro

  310. Structure of the interface between water and self-assembled monolayers of neutral, anionic and cationic alkane thiols

    Article • Journal of Molecular Structure THEOCHEM, April 2010, Elsevier

    M. Natalia D. S. Cordeiro

  311. Design, Synthesis, and Evaluation of Antineoplastic Activity of Novel Carbocyclic Nucleosides

    Article • Molecular Informatics, March 2010, Wiley

    M. Natalia D. S. Cordeiro

  312. A topological substructural molecular design approach for predicting mutagenesis end-points of α, β-unsaturated carbonyl compounds

    Article • Toxicology, January 2010, Elsevier

    M. Natalia D. S. Cordeiro

  313. QSPR modelling with the topological substructural molecular design approach: β-cyclodextrin complexation

    Article • Journal of Pharmaceutical Sciences, December 2009, Elsevier

    M. Natalia D. S. Cordeiro

  314. Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper

    Article • Journal of Catalysis, November 2009, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  315. On the Electronic Structure of Cocaine and its Metabolites

    Article • The Journal of Physical Chemistry A, November 2009, American Chemical Society (ACS)

    Ricardo Mosquera, M. Natalia D. S. Cordeiro

  316. Stereoselectivity of the aza-Diels–Alder reaction between cyclopentadiene and protonated phenylethylimine derived from glyoxylates. A density functional theory study

    Article • Chemical Physics Letters, July 2009, Elsevier

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  317. Molecular dynamics simulations of mouse ferrochelatase variants: what distorts and orientates the porphyrin?

    Article • JBIC Journal of Biological Inorganic Chemistry, June 2009, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  318. The Role of Preadsorbed Atomic Hydrogen in the NO Dissociation on a Zigzag Stepped Gold Surface: A DFT Study

    Article • The Journal of Physical Chemistry C, May 2009, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  319. Molecular Dynamics Simulation of the Early Stages of the Synthesis of Periodic Mesoporous Silica

    Article • The Journal of Physical Chemistry B, January 2009, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  320. Theoretical study of cocaine and ecgonine methyl ester in gas phase and in aqueous solution

    Article • Chemical Physics Letters, January 2009, Elsevier

    Ricardo Mosquera, Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  321. A TOPological Sub-structural Molecular Design (TOPS-MODE)-QSAR approach for modeling the antiproliferative activity against murine leukemia tumor cell line (L1210)

    Article • Bioorganic & Medicinal Chemistry, January 2009, Elsevier

    M. Natalia D. S. Cordeiro

  322. Convenient QSAR model for predicting the complexation of structurally diverse compounds with β-cyclodextrins

    Article • Bioorganic & Medicinal Chemistry, January 2009, Elsevier

    M. Natalia D. S. Cordeiro

  323. Applications of 2D Descriptors in Drug Design: A DRAGON Tale

    Article • Current Topics in Medicinal Chemistry, December 2008, Bentham Science Publishers

    M. Natalia D. S. Cordeiro

  324. Theoretical Prediction of Antiproliferative Activity against Murine Leukemia Tumor Cell Line (L1210). 3D-Morse Descriptor and its Application in Computational Chemistry

    Article • QSAR & Combinatorial Science, November 2008, Wiley

    M. Natalia D. S. Cordeiro

  325. Desirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles

    Article • Journal of Computational Chemistry, November 2008, Wiley

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  326. Desirability-Based Methods of Multiobjective Optimization and Ranking for Global QSAR Studies. Filtering Safe and Potent Drug Candidates from Combinatorial Libraries

    Article • Journal of Combinatorial Chemistry, November 2008, American Chemical Society (ACS)

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  327. Quantitative Proteome–Property Relationships (QPPRs). Part 1: Finding biomarkers of organic drugs with mean Markov connectivity indices of spiral networks of blood mass spectra

    Article • Bioorganic & Medicinal Chemistry, November 2008, Elsevier

    Professor Fernanda Borges, IKERBASQUE Professor Humberto González-Díaz, M. Natalia D. S. Cordeiro

  328. Stochastic molecular descriptors for polymers. 4. Study of complex mixtures with topological indices of mass spectra spiral and star networks: The blood proteome case

    Article • Polymer, November 2008, Elsevier

    IKERBASQUE Professor Humberto González-Díaz, Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  329. DFT Study of the CO Oxidation on the Au(321) Surface

    Article • The Journal of Physical Chemistry C, October 2008, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  330. Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds☆Species: Rat; Sex: Male; Route of administration: Water

    Article • Toxicology and Applied Pharmacology, September 2008, Elsevier

    Dr Miguel Ángel Cabrera-Pérez, M. Natalia D. S. Cordeiro

  331. Gas-phase molecular structure and energetics of anionic silicates

    Article • Geochimica et Cosmochimica Acta, September 2008, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  332. Redox properties of the calcium chelator Fura-2 in mimetic biomembranes

    Article • Cell Calcium, June 2008, Elsevier

    M. Natalia D. S. Cordeiro

  333. QSAR modeling of the rodent carcinogenicity of nitrocompounds

    Article • Bioorganic & Medicinal Chemistry, March 2008, Elsevier

    Dr Miguel Ángel Cabrera-Pérez, M. Natalia D. S. Cordeiro

  334. 3D-MEDNEs: An Alternative “in Silico” Technique for Chemical Research in Toxicology. 2. Quantitative Proteome−Toxicity Relationships (QPTR) based on Mass Spectrum Spiral Entropy

    Article • Chemical Research in Toxicology, March 2008, American Chemical Society (ACS)

    Professor Fernanda Borges, IKERBASQUE Professor Humberto González-Díaz, M. Natalia D. S. Cordeiro

  335. Quantitative Structure−Carcinogenicity Relationship for Detecting Structural Alerts in Nitroso Compounds: Species, Rat; Sex, Female; Route of Administration, Gavage

    Article • Chemical Research in Toxicology, March 2008, American Chemical Society (ACS)

    Dr Miguel Ángel Cabrera-Pérez, M. Natalia D. S. Cordeiro

  336. Molecular Dynamics Study of the Interface between Water and 2-Nitrophenyl Octyl Ether

    Article • The Journal of Physical Chemistry B, February 2008, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  337. Probing of the Voltammetric Features of Graphite Electrodes Modified with Mercaptoundecanoic Acid Stabilized Gold Nanoparticles

    Article • The Journal of Physical Chemistry C, February 2008, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  338. DFT study of the Au(321) surface reconstruction by consecutive deposition of oxygen atoms

    Article • Surface Science, January 2008, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  339. Coupling of Cyclic Voltammetry and Electrochemical Impedance Spectroscopy for Probing the Thermodynamics of Facilitated Ion Transfer Reactions Exhibiting Chemical Kinetic Hindrances

    Article • The Journal of Physical Chemistry C, December 2007, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  340. Molecular Simulation of Silica/Surfactant Self-Assembly in the Synthesis of Periodic Mesoporous Silicas

    Article • Journal of the American Chemical Society, December 2007, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  341. Intrinsic Structure and Dynamics of the Water/Nitrobenzene Interface

    Article • The Journal of Physical Chemistry C, November 2007, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  342. Adsorption of Atomic and Molecular Oxygen on the Au(321) Surface:  DFT Study

    Article • The Journal of Physical Chemistry C, October 2007, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  343. QTAIM electron density study of natural chalcones

    Article • Chemical Physics Letters, September 2007, Elsevier

    Ricardo Mosquera, M. Natalia D. S. Cordeiro

  344. Application of the replacement method as novel variable selection in QSPR. 2. Soil sorption coefficients

    Article • Chemometrics and Intelligent Laboratory Systems, September 2007, Elsevier

    M. Natalia D. S. Cordeiro

  345. Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity

    Article • Journal of Computational Chemistry, August 2007, Wiley

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  346. Voltammetric Insights in the Transfer of Ionizable Drugs Across Biomimetic Membranes - Recent Achievements

    Article • Combinatorial Chemistry & High Throughput Screening, August 2007, Bentham Science Publishers

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  347. Computational modeling tools for the design of potent antimalarial bisbenzamidines: Overcoming the antimalarial potential of pentamidine

    Article • Bioorganic & Medicinal Chemistry, August 2007, Elsevier

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  348. Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds

    Article • Toxicology and Applied Pharmacology, June 2007, Elsevier

    Dr Miguel Ángel Cabrera-Pérez, M. Natalia D. S. Cordeiro

  349. A DFT study of the chemisorption of methoxy on clean and low oxygen precovered Ru(0001) surfaces

    Article • Surface Science, June 2007, Elsevier

    M. Natalia D. S. Cordeiro

  350. Probing the Anticancer Activity of Nucleoside Analogues:  A QSAR Model Approach Using an Internally Consistent Training Set

    Article • Journal of Medicinal Chemistry, April 2007, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  351. Ab initio and density functional study of a caffeic acid amide

    Article • Journal of Molecular Structure THEOCHEM, March 2007, Elsevier

    M. Natalia D. S. Cordeiro

  352. Evaluation of the lipophilic properties of opioids, amphetamine-like drugs, and metabolites through electrochemical studies at the interface between two immiscible solutions

    Article • Analytical Biochemistry, February 2007, Elsevier

    Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  353. Molecular dynamics study of nitrobenzene and 2-nitrophenyloctyl ether saturated with water

    Article • Molecular Physics, November 2006, Taylor & Francis

    M. Natalia D. S. Cordeiro

  354. β-Nitrostyrene derivatives as potential antibacterial agents: A structure–property–activity relationship study

    Article • Bioorganic & Medicinal Chemistry, June 2006, Elsevier

    Professor Maria Paula M Marques, Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  355. Molecular Dynamics Study of 2-Nitrophenyl Octyl Ether and Nitrobenzene

    Article • The Journal of Physical Chemistry B, June 2006, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  356. Application of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential

    Article • Chemometrics and Intelligent Laboratory Systems, April 2006, Elsevier

    Dr Miguel Ángel Cabrera-Pérez, M. Natalia D. S. Cordeiro

  357. A Comparative Study of the Anion Transfer Kinetics Across a Water/Nitrobenzene Interface by Means of Electrochemical Impedance Spectroscopy and Square-Wave Voltammetry at Thin Organic Film-Modified Electrodes

    Article • Langmuir, March 2006, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  358. Experimental and DFT study of the aza-Diels–Alder reaction between cyclopentadiene and protonated benzylimine derivated from glyoxylates

    Article • Tetrahedron, November 2005, Elsevier

    M. Natalia D. S. Cordeiro

  359. Electrochemical Study of Ion Transfer of Acetylcholine Across the Interface of Water and a Lipid-Modified 1,2-Dichloroethane

    Article • The Journal of Physical Chemistry B, June 2005, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  360. Enzymatic formation of ions and their detection at a three-phase electrode

    Article • Journal of Solid State Electrochemistry, June 2005, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  361. Fermi resonance coupling in the C–H stretching region of methoxide adsorbed on clean Ru(001): a combined RAIRS and theoretical study

    Article • Surface Science, September 2004, Elsevier

    M. Natalia D. S. Cordeiro

  362. Phenolic acid derivatives with potential anticancer properties––a structure–activity relationship study. Part 1: Methyl, propyl and octyl esters of caffeic and gallic acids

    Article • Bioorganic & Medicinal Chemistry, July 2004, Elsevier

    Professor Maria Paula M Marques, Professor Fernanda Borges, M. Natalia D. S. Cordeiro

  363. Toward the prediction of the activity of antioxidants: Experimental and theoretical study of the gas-phase acidities of flavonoids

    Article • Journal of the American Society for Mass Spectrometry, June 2004, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  364. Interfacial Tension Behaviour of Water/Hydrocarbon Liquid–Liquid Interfaces: A Molecular Dynamics Simulation

    Article • Molecular Simulation, December 2003, Taylor & Francis

    M. Natalia D. S. Cordeiro

  365. A direct classical trajectory study of the acetone photodissociation on the triplet surface

    Article • The Journal of Chemical Physics, November 2003, American Institute of Physics

    M. Natalia D. S. Cordeiro

  366. Direct dynamics study of the photodissociation of triplet propanal at threshold

    Article • Chemical Physics Letters, November 2003, Elsevier

    M. Natalia D. S. Cordeiro

  367. Synthesis and QSAR study of the anticancer activity of some novel indane carbocyclic nucleosides

    Article • Bioorganic & Medicinal Chemistry, November 2003, Elsevier

    M. Natalia D. S. Cordeiro

  368. Matrix-isolation FTIR study of azidoacetone and azidoacetonitrile

    Article • Low Temperature Physics, September 2003, American Institute of Physics

    M. Natalia D. S. Cordeiro, Manuel Algarra

  369. A direct DFT dynamics study of the photodissociation of triplet acetaldehyde

    Article • Chemical Physics Letters, July 2003, Elsevier

    M. Natalia D. S. Cordeiro

  370. A Theoretical Study of the Gas-Phase Pyrolysis of 2-Azidoacetic Acid

    Article • The Journal of Physical Chemistry A, April 2001, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  371. Molecular Simulation of the Interface between Two Immiscible Electrolyte Solutions

    Article • The Journal of Physical Chemistry B, January 2001, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro

  372. Quantum and simulation studies of X−(H2O)n systems

    Article • Electrochimica Acta, November 1999, Elsevier

    M. Natalia D. S. Cordeiro

  373. Influence of interionic separation in electron transfer reactions

    Article • Journal of Molecular Structure THEOCHEM, October 1999, Elsevier

    M. Natalia D. S. Cordeiro

  374. Molecular dynamics simulation of the water/1,2-dichloroethane interface

    Article • Journal of Molecular Structure THEOCHEM, April 1999, Elsevier

    M. Natalia D. S. Cordeiro

  375. Simulation of the electron transfer process Cu2+ + Cu+ ⇌ Cu+ + Cu2+ in aqueous solution

    Article • Journal of Molecular Structure THEOCHEM, November 1996, Elsevier

    M. Natalia D. S. Cordeiro

  376. Light metal ions in water: Quantal and classical simulations for 7Li+

    Article • Journal of Molecular Liquids, July 1994, Elsevier

    M. Natalia D. S. Cordeiro

  377. Simulation of water solutions of Ni2+ at infinite dilution

    Article • Chemical Physics, October 1993, Elsevier

    M. Natalia D. S. Cordeiro

  378. Ab initiocopper-water interaction potential for the simulation of aqueous solutions

    Article • Journal of Computational Chemistry, June 1993, Wiley

    M. Natalia D. S. Cordeiro

  379. Analysis of the interaction energy in the Cu+-H2O and Cl?-H2O systems, with CP corrections to the BSSE of the separate terms, and MC simulations of the aqueous systems with and without CP corrections

    Article • Theoretica Chimica Acta, January 1992, Springer Science + Business Media

    M. Natalia D. S. Cordeiro

  380. The structure of molten CsAu: ab initio and Monte Carlo study

    Article • Journal of Physics Condensed Matter, July 1991, Institute of Physics Publishing

    M. Natalia D. S. Cordeiro

  381. The role of many-body interactions in the stability of hydrated Cu2+ clusters

    Article • Chemical Physics, March 1990, Elsevier

    M. Natalia D. S. Cordeiro

  382. The Cu+–H2O interaction potential and its application to the study of [Cu(H2O)n]+clusters at different temperatures

    Article • Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics, January 1988, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro