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  1. Explainable Artificial Intelligence to Unveil Patterns of Antioxidant Peptides for Free Radical Regulation

    Article • Journal of Chemical Information and Modeling, September 2026, American Chemical Society (ACS)

    Dr Andre S Pimentel

  2. The Effect of Cu 2+ and Zn 2+ Ions’ Nonbonded Interactions on the Aggregation of β-Amyloid 1–16 and 25–35 Fragments─A Molecular Dynamics Simulation Study

    Article • ACS Chemical Neuroscience, July 2026, American Chemical Society (ACS)

    Dr Andre S Pimentel

  3. Deciphering Allergen Peptides for Dermatological and Cosmetic Applications with Explainable Artificial Intelligence

    Article • Journal of Proteome Research, June 2026, American Chemical Society (ACS)

    Dr Andre S Pimentel

  4. Coarse-Grained Parameters for Simulations of Methyl-Methacrylate-Based Polymer Brushes That Reproduce Experimental Swelling Coefficients

    Article • Macromolecules, May 2025, American Chemical Society (ACS)

    Dr Andre S Pimentel

  5. Toxic Alerts of Endocrine Disruption Revealed by Explainable Artificial Intelligence

    Article • Environment & Health, January 2025, American Chemical Society (ACS)

    Dr Andre S Pimentel

  6. Gotcha GPT: Ensuring the Integrity in Academic Writing

    Article • Journal of Chemical Information and Modeling, October 2024, American Chemical Society (ACS)

    Dr Andre S Pimentel

  7. Identifying Substructures That Facilitate Compounds to Penetrate the Blood–Brain Barrier via Passive Transport Using Machine Learning Explainer Models

    Article • ACS Chemical Neuroscience, May 2024, American Chemical Society (ACS)

    Dr Andre S Pimentel

  8. Applying local interpretable model-agnostic explanations to identify substructures that are responsible for mutagenicity of chemical compounds

    Article • Molecular Systems Design & Engineering, January 2024, Royal Society of Chemistry

    Dr Andre S Pimentel

  9. Challenging ChatGPT with Chemistry-Related Subjects

    Article • May 2023, American Chemical Society (ACS)

    Dr Andre S Pimentel

  10. Do Large Language Models Understand Chemistry? A Conversation with ChatGPT

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

    Dr Andre S Pimentel

  11. The reconciliation between the experimental and calculated octanol-water partition coefficient of 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine using atomistic molecular dynamics: an open question

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

    Dr Andre S Pimentel

  12. Generating structural alerts from toxicology datasets using the local interpretable model-agnostic explanations method

    Article • Digital Discovery, January 2023, Royal Society of Chemistry

    Dr Andre S Pimentel

  13. Identification of novel F508del-CFTR traffic correctors among triazole derivatives

    Article • European Journal of Pharmacology, January 2023, Elsevier

    Dr Andre S Pimentel

  14. Absolute binding free energies of the antiviral peptide ATN-161 with protein targets of SARS-CoV-2

    Article • Journal of Biomolecular Structure and Dynamics, December 2022, Taylor & Francis

    Dr Andre S Pimentel

  15. Fighting Plasmodium chloroquine resistance with acetylenic chloroquine analogues

    Article • International Journal for Parasitology Drugs and Drug Resistance, December 2022, Elsevier

    Prof. Dr. RAFAEL VICTORIO CARVALHO GUIDO, Dr Andre S Pimentel

  16. Transposition of polymer-encapsulated small interfering RNA through lung surfactant models at the air-water interface

    Article • Chemical Physics, November 2022, Elsevier

    Dr Andre S Pimentel

  17. Absolute binding free energies of mucroporin and its analog mucroporin-M1 with the heptad repeat 1 domain and RNA-dependent RNA polymerase of SARS-CoV-2

    Article • Journal of Biomolecular Structure and Dynamics, August 2022, Taylor & Francis

    Dr Andre S Pimentel

  18. Hydrophilic But Not Hydrophobic Surfactant Protein Genetic Variants Are Associated With Severe Acute Respiratory Syncytial Virus Infection in Children

    Article • Frontiers in Immunology, July 2022, Frontiers

    Dr Andre S Pimentel

  19. Lung surfactant negatively affects the photodynamic inactivation of bacteria—in vitro and molecular dynamic simulation analyses

    Article • Proceedings of the National Academy of Sciences, June 2022, Proceedings of the National Academy of Sciences

    Dr Andre S Pimentel

  20. Novel cytotoxic amphiphilic nitro-compounds derived from a synthetic route for paraconic acids

    Article • Colloids and Surfaces A Physicochemical and Engineering Aspects, October 2021, Elsevier

    Dr Andre S Pimentel

  21. Tuning the hydrophobicity of a coarse grained model of 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine using the experimental octanol-water partition coefficient

    Article • Journal of Molecular Liquids, December 2020, Elsevier

    Dr Andre S Pimentel

  22. Recent Open Issues in Coarse Grained Force Fields

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

    Dr Andre S Pimentel

  23. Structure and Thermotropic Behavior of Bovine- and Porcine-Derived Exogenous Lung Surfactants

    Article • Langmuir, November 2020, American Chemical Society (ACS)

    Dr Andre S Pimentel

  24. Polymer-coated gold nanoparticles and polymeric nanoparticles as nanocarrier of the BP100 antimicrobial peptide through a lung surfactant model

    Article • Journal of Molecular Liquids, September 2020, Elsevier

    Dr Andre S Pimentel

  25. Molecular Modeling Study of Uncharged Oximes Compared to HI-6 and 2-PAM Inside Human AChE Sarin and VX Conjugates

    Article • ACS Omega, February 2020, American Chemical Society (ACS)

    Dr Andre S Pimentel

  26. Development of Cholesterol Models

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

    Dr Andre S Pimentel

  27. Interaction of naringin and naringenin with phospholipid monolayer

    Article • Colloids and Surfaces A Physicochemical and Engineering Aspects, January 2020, Elsevier

    Dr Andre S Pimentel

  28. Influence of levofloxacin and clarithromycin on the structure of DPPC monolayers

    Article • Biochimica et Biophysica Acta (BBA) - Biomembranes, October 2019, Elsevier

    Dr Andre S Pimentel

  29. Peptide encapsulation with biodegradable polymer to permeate the lung surfactant

    Article • Colloids and Surfaces B Biointerfaces, July 2019, Elsevier

    Dr Andre S Pimentel

  30. Delivery of lung therapeutics using surfactant: a review

    Article • Biochemical Pharmacology, June 2019, Elsevier

    Dr Ruud Veldhuizen, Dr Andre S Pimentel

  31. New chloroquine analogs with antimalarial activity

    Article • International Journal for Parasitology Drugs and Drug Resistance, December 2018, Elsevier

    Dr Andre S Pimentel

  32. Antimicrobial peptides in lung inflammation

    Article • Colloids and Surfaces B Biointerfaces, July 2018, Elsevier

    Dr Andre S Pimentel

  33. Potential new inhibitors of dihydrofolate reductase from Yersinia pestis

    Article • Journal of Biomolecular Structure and Dynamics, March 2018, Taylor & Francis

    Dr Andre S Pimentel

  34. Drug delievery of Levofloxacin to the lung for treating pneumonia

    Article • Colloids and Surfaces B Biointerfaces, October 2017, Elsevier

    Dr Andre S Pimentel

  35. Drug design of Primaquine Thiazolidinone Derivatives

    Article • Letters in Drug Design & Discovery, January 2017, Bentham Science Publishers

    Dr Andre S Pimentel

  36. Prednisolone adsorption on lung

    Article • RSC Advances, January 2017, Royal Society of Chemistry

    Dr Andre S Pimentel

  37. Experimentally Determined Site-Specific Reactivity of the Gas-Phase OH and Cl + i-Butanol Reactions Between 251 and 340 K

    Article • The Journal of Physical Chemistry A, December 2016, American Chemical Society (ACS)

    Dr Andre S Pimentel

  38. Efficient molecular packing of glycerol monostearate in Langmuir monolayers at the air-water interface

    Article • Colloids and Surfaces A Physicochemical and Engineering Aspects, November 2016, Elsevier

    Dr Andre S Pimentel

  39. Langmuir films and mechanical properties of polyethyleneglycol fatty acid esters at the air-water interface

    Article • Colloids and Surfaces A Physicochemical and Engineering Aspects, June 2016, Elsevier

    Dr Andre S Pimentel

  40. Mechanisms of histone lysine-modifying enzymes: A computational perspective on the role of the protein environment

    Article • Journal of Molecular Graphics and Modelling, June 2016, Elsevier

    Dr Andre S Pimentel

  41. Structure-based de novo design, molecular docking and molecular dynamics of primaquine analogues acting as quinone reductase II inhibitors

    Article • Journal of Molecular Graphics and Modelling, November 2015, Elsevier

    Dr Andre S Pimentel

  42. Dibenz[a,h]anthracene and its metabolite on lung

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Andre S Pimentel

  43. First principles calculation of magnetic order in a low-temperature phase of the iron ludwigite

    Article • Journal of Magnetism and Magnetic Materials, January 2015, Elsevier

    Dr Andre S Pimentel

  44. Theoretical and Experimental Studies of New Modified Isoflavonoids as Potential Inhibitors of Topoisomerase I from Plasmodium falciparum

    Article • PLOS One, March 2014, PLOS

    Dr Andre S Pimentel

  45. Oxidized Aromatic–Aliphatic Mixed Films at the Air–Aqueous Solution Interface

    Article • The Journal of Physical Chemistry C, June 2013, American Chemical Society (ACS)

    Dr Andre S Pimentel

  46. ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server

    Article • Journal of Chemistry, January 2013, Hindawi Publishing Corporation

    Dr Andre S Pimentel

  47. Molecular Modeling: Advancements and Applications

    Article • Journal of Chemistry, January 2013, Hindawi Publishing Corporation

    Dr Andre S Pimentel

  48. Docking and molecular dynamics studies of new potential inhibitors of the human epidermal receptor 2

    Article • Molecular Simulation, November 2012, Taylor & Francis

    Dr Andre S Pimentel

  49. Adsorption of Sodium Dodecyl Sulfate on Ge Substrate: The Effect of a Low-Polarity Solvent

    Article • International Journal of Molecular Sciences, June 2012, MDPI AG

    Dr Andre S Pimentel

  50. Infrared Spectroscopy of Anionic, Cationic, and Zwitterionic Surfactants

    Article • Advances in Physical Chemistry, June 2012, Hindawi Publishing Corporation

    Dr Andre S Pimentel

  51. Antimalarial Activity and Mechanisms of Action of Two Novel 4-Aminoquinolines against Chloroquine-Resistant Parasites

    Article • PLOS One, May 2012, PLOS

    Dr Andre S Pimentel

  52. Evolutionary algorithms applied to elucidate ionic water cluster structure formation

    Article • January 2012, ACM (Association for Computing Machinery)

    Dr Andre S Pimentel

  53. New Insights in the Atmospheric HONO Formation: New Pathways for N2O4Isomerization and NO2Dimerization in the Presence of Water

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Dr Andre S Pimentel

  54. Evolutionary optimization of sets of basis functions for first-row atoms by using discretization process

    Article • June 2011, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Andre S Pimentel

  55. A parallel evolutionary algorithm to search for global minima geometries of heterogeneous ab initio atomic clusters

    Article • June 2011, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Andre S Pimentel

  56. Fully Relativistic 4-Components DFT Investigation on Bonding and Dissociation Energy of HgO

    Article • Journal of Computational and Theoretical Nanoscience, January 2011, American Scientific Publishers

    Dr Andre S Pimentel

  57. Born−Oppenheimer Molecular Dynamics on the H 2 S + NO 3 Reaction in the Presence and Absence of Water: The Kinetic Isotope Effect

    Article • The Journal of Physical Chemistry A, September 2010, American Chemical Society (ACS)

    Dr Andre S Pimentel

  58. Atmospheric chemistry of isopropyl formate and tert-butyl formate

    Article • International Journal of Chemical Kinetics, June 2010, Wiley

    Dr Andre S Pimentel

  59. New Insight into the Formation of Nitrogen Sulfide: A Quantum Chemical Study

    Article • The Journal of Physical Chemistry A, January 2010, American Chemical Society (ACS)

    Dr Andre S Pimentel

  60. Theoretical and Experimental Study of Negative LiF Clusters Produced by Fast Ion Impact on a Polycrystalline7LiF Target†

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

    Dr Andre S Pimentel

  61. A quantum chemical study on the formation of phosphorus mononitride

    Article • Chemical Physics, September 2009, Elsevier

    Dr Andre S Pimentel

  62. A Theoretical and Experimental Study of Positive and Neutral LiF Clusters Produced by Fast Ion Impact on a Polycrystalline LiF Target

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

    Dr Andre S Pimentel

  63. Theoretical study of the reaction of hydrogen sulfide with nitrate radical

    Article • Chemical Physics Letters, March 2009, Elsevier

    Dr Andre S Pimentel

  64. Risk assessment of trihalomethanes from tap water in Fortaleza, Brazil

    Article • Environmental Monitoring and Assessment, March 2008, Springer Science + Business Media

    Dr Andre S Pimentel

  65. New insights in the formation of thioxophosphine: A quantum chemical study

    Article • The Journal of Chemical Physics, November 2007, American Institute of Physics

    Dr Andre S Pimentel

  66. A quantum chemical study for the multichannel reaction PH2+PH2

    Article • Chemical Physics, April 2007, Elsevier

    Dr Andre S Pimentel

  67. The Isomerization of Dinitrogen Tetroxide:  O2N−NO2→ ONO−NO2

    Article • The Journal of Physical Chemistry A, April 2007, American Chemical Society (ACS)

    Dr Andre S Pimentel

  68. The asymmetric dimerization of nitrogen dioxide

    Article • Chemical Physics Letters, February 2007, Elsevier

    Dr Andre S Pimentel

  69. Rate Coefficient for the Reaction SiO + Si2O2atT= 10−1000 K

    Article • The Journal of Physical Chemistry A, December 2006, American Chemical Society (ACS)

    Dr Andre S Pimentel

  70. Thermodynamic and Infrared Analyses of the Interaction of Chlorpromazine with Phospholipid Monolayers

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

    Dr Andre S Pimentel

  71. Rate Constant for the Reaction H + C2H5at T = 150−295 K

    Article • The Journal of Physical Chemistry A, September 2004, American Chemical Society (ACS)

    Dr Andre S Pimentel

  72. Temperature Dependence of the Alpha-Ester Rearrangement Reaction

    Article • The Journal of Physical Chemistry A, August 2004, American Chemical Society (ACS)

    Dr Andre S Pimentel

  73. Temperature-Dependent Rate and Equilibrium Constants for Br•(aq) + Br-(aq) ↔ Br2-•(aq)

    Article • The Journal of Physical Chemistry A, November 2002, American Chemical Society (ACS)

    Dr Andre S Pimentel

  74. Direct Investigation of the Validity of Vertical Approximation in the Calculation of Transition Moment Matrix Elements:  n → π* Transition in Methyl Formate

    Article • The Journal of Physical Chemistry A, January 2002, American Chemical Society (ACS)

    Dr Andre S Pimentel

  75. Atmospheric Oxidation Mechanism of Methyl Formate

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

    Dr Andre S Pimentel

  76. Kinetic analysis of the gas-phase reactions of methacrolein with the OH radical in the presence of NOx

    Article • Journal of the Brazilian Chemical Society, December 1999, FapUNIFESP (SciELO)

    Dr Andre S Pimentel

  77. Simulation of Air Pollution from Mobile Source Emissions in the City of Rio de Janeiro

    Article • Journal of the Brazilian Chemical Society, January 1999, FapUNIFESP (SciELO)

    Dr Andre S Pimentel

  78. Kinetic Analysis of the Gas-Phase Reactions of Methyl Tert-Butyl Ether with the OH Radical in the Presence of NOx

    Article • Journal of the Brazilian Chemical Society, December 1998, FapUNIFESP (SciELO)

    Dr Andre S Pimentel

  79. Kinetic Analysis of the Gas-Phase Reactions of Methyl Vinyl Ketone with the OH Radical in the Presence of NOx

    Article • Journal of the Brazilian Chemical Society, December 1998, FapUNIFESP (SciELO)

    Dr Andre S Pimentel

  80. Simulação da Química da Atmosfera Poluída por Automóveis Movidos a Álcool

    Article • Química Nova, June 1997, FapUNIFESP (SciELO)

    Dr Andre S Pimentel