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  1. A Unique Mode of Coenzyme A Binding to the Nucleotide Binding Pocket of Human Metastasis Suppressor NME1

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

    Professor Dario A. Estrin

  2. Profiling the Site of Protein CoAlation and Coenzyme A Stabilization Interactions

    Article • Antioxidants, July 2022, MDPI AG

    Professor Dario A. Estrin

  3. Electron transfer pathways from quantum dynamics simulations

    Article • The Journal of Chemical Physics, December 2020, American Institute of Physics

    Professor Dario A. Estrin

  4. Nucleotide-dependent dynamics of the Dengue NS3 helicase

    Article • Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, August 2020, Elsevier

    Professor Dario A. Estrin

  5. Dioxygen Binding and Sensing Proteins

    Article • Antioxidants & Redox Signaling, June 2020, Mary Ann Liebert Inc

    Professor Dario A. Estrin

  6. Substrate and Product-Assisted Catalysis: Molecular Aspects behind Structural Switches along Organic Hydroperoxide Resistance Protein Catalytic Cycle

    Article • ACS Catalysis, May 2020, American Chemical Society (ACS)

    Professor Dario A. Estrin

  7. In Silico Insight into the Reductive Nitrosylation of Ferric Hemeproteins

    Article • Inorganic Chemistry, March 2020, American Chemical Society (ACS)

    Professor Dario A. Estrin

  8. Structure and function of crocodilian hemoglobins and allosteric regulation by chloride, ATP, and CO2

    Article • AJP Regulatory Integrative and Comparative Physiology, March 2020, American Physiological Society

    Professor Dario A. Estrin

  9. Conformational Flexibility Drives Cold Adaptation in Pseudoalteromonas haloplanktis TAC125 Globins

    Article • Antioxidants & Redox Signaling, February 2020, Mary Ann Liebert Inc

    Professor Dario A. Estrin

  10. Design, synthesis and biological evaluation of quinoxaline compounds as anti-HIV agents targeting reverse transcriptase enzyme

    Article • European Journal of Medicinal Chemistry, February 2020, Elsevier

    Professor Dario A. Estrin

  11. Hemeproteins as Targets for Sulfide Species

    Article • Antioxidants & Redox Signaling, February 2020, Mary Ann Liebert Inc

    Professor Dario A. Estrin

  12. Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy

    Article • Journal of Chemical Theory and Computation, January 2020, American Chemical Society (ACS)

    Professor Dario A. Estrin

  13. Multiscale Modeling of Thiol Overoxidation in Peroxiredoxins by Hydrogen Peroxide

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

    Professor Dario A. Estrin

  14. Catalysis of Peroxide Reduction by Fast Reacting Protein Thiols

    Article • Chemical Reviews, September 2019, American Chemical Society (ACS)

    Professor Dario A. Estrin

  15. Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations

    Article • ChemPhysChem, August 2019, Wiley

    Professor Dario A. Estrin

  16. Evaluation of quinoxaline compounds as ligands of a site adjacent to S2 (AS2) of cruzain

    Article • Bioorganic & Medicinal Chemistry Letters, August 2019, Elsevier

    Professor Dario A. Estrin

  17. Gating in plant plasma membrane aquaporins: the involvement of leucine in the formation of a pore constriction in the closed state

    Article • FEBS Journal, May 2019, Wiley

    Professor Dario A. Estrin

  18. Lessons learned about steered molecular dynamics simulations and free energy calculations

    Article • Chemical Biology & Drug Design, February 2019, Wiley

    Professor Dario A. Estrin

  19. In Search of GABAA Receptor’s Neurosteroid Binding Sites

    Article • Journal of Medicinal Chemistry, December 2018, American Chemical Society (ACS)

    Professor Dario A. Estrin

  20. Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations

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

    Professor Dario A. Estrin

  21. A computational investigation of the reactions of tyrosyl, tryptophanyl, and cysteinyl radicals with nitric oxide and molecular oxygen

    Article • Free Radical Research, November 2018, Taylor & Francis

    Professor Rafael Radi, Professor Dario A. Estrin

  22. Cold-Adaptation Signatures in the Ligand Rebinding Kinetics to the Truncated Hemoglobin of the Antarctic Bacterium Pseudoalteromonas haloplanktis TAC125

    Article • The Journal of Physical Chemistry B, September 2018, American Chemical Society (ACS)

    Professor Dario A. Estrin

  23. Mechanism of Sulfide Binding by Ferric Hemeproteins

    Article • Inorganic Chemistry, June 2018, American Chemical Society (ACS)

    Professor Dario A. Estrin

  24. Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code

    Article • Frontiers in Chemistry, March 2018, Frontiers

    Professor Dario A. Estrin

  25. Spectroscopy in Complex Environments from QM–MM Simulations

    Article • Chemical Reviews, March 2018, American Chemical Society (ACS)

    Professor Dario A. Estrin

  26. Understanding the molecular basis of the high oxygen affinity variant human hemoglobin Coimbra

    Article • Archives of Biochemistry and Biophysics, January 2018, Elsevier

    Professor Dario A. Estrin

  27. Tertiary and quaternary structural basis of oxygen affinity in human hemoglobin as revealed by multiscale simulations

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

    Professor Dario A. Estrin

  28. Tyrosine oxidation and nitration in transmembrane peptides is connected to lipid peroxidation

    Article • Archives of Biochemistry and Biophysics, May 2017, Elsevier

    Professor Dario A. Estrin

  29. Naturally occurring fluorescence in frogs

    Article • Proceedings of the National Academy of Sciences, March 2017, Proceedings of the National Academy of Sciences

    Professor Dario A. Estrin

  30. Kinetics, subcellular localization, and contribution to parasite virulence of a Trypanosoma cruzi hybrid type A heme peroxidase ( Tc APx-CcP)

    Article • Proceedings of the National Academy of Sciences, February 2017, Proceedings of the National Academy of Sciences

    Dr Madia Trujillo, Professor Dario A. Estrin

  31. Role of Core Electrons in Quantum Dynamics Using TDDFT

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

    Professor Dario A. Estrin

  32. PrxQ B from Mycobacterium tuberculosis is a monomeric, thioredoxin-dependent and highly efficient fatty acid hydroperoxide reductase

    Article • Free Radical Biology and Medicine, December 2016, Elsevier

    Dr Madia Trujillo, Professor Dario A. Estrin

  33. Exploring the Catalytic Mechanism of Human Glutamine Synthetase by Computer Simulations

    Article • Biochemistry, October 2016, American Chemical Society (ACS)

    Professor Dario A. Estrin

  34. Experimental and Theoretical Study of the High-Temperature UV–Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone

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

    Professor Dario A. Estrin

  35. Access and Binding of H2S to Hemeproteins: The Case of HbI of Lucina pectinata

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

    Professor Dario A. Estrin

  36. Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions

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

    Professor Dario A. Estrin

  37. Impact of human galectin-1 binding to saccharide ligands on dimer dissociation kinetics and structure

    Article • Glycobiology, May 2016, Oxford University Press (OUP)

    Dr Madia Trujillo, Professor Dario A. Estrin

  38. Structural Insights into the HWE Histidine Kinase Family: The Brucella Blue Light-Activated Histidine Kinase Domain

    Article • Journal of Molecular Biology, March 2016, Elsevier

    Professor Dario A. Estrin

  39. A quantitative model for oxygen uptake and release in a family of hemeproteins

    Article • Bioinformatics, February 2016, Oxford University Press (OUP)

    Professor Dario A. Estrin

  40. Evolutionary and Functional Relationships in the Truncated Hemoglobin Family

    Article • PLoS Computational Biology, January 2016, PLOS

    Professor Dario A. Estrin

  41. Mapping the protein-binding sites for iridium(iii)-based CO-releasing molecules

    Article • Dalton Transactions, January 2016, Royal Society of Chemistry

    Professor Dario A. Estrin

  42. Ligand uptake in Mycobacterium tuberculosis truncated hemoglobins is controlled by both internal tunnels and active site water molecules

    Article • F1000Research, January 2015, Faculty of 1000, Ltd.

    Professor Kanak L Dikshit, Professor Dario A. Estrin

  43. The extraordinary catalytic ability of peroxiredoxins: a combined experimental and QM/MM study on the fast thiol oxidation step

    Article • Chemical Communications, January 2014, Royal Society of Chemistry

    Dr Madia Trujillo, Professor Dario A. Estrin