Darío A. Estrı́n

Research interests

Publications

• Acidity and nucleophilic reactivity of glutathione persulfide

  Journal of Biological Chemistry · 2020 · 10.1074/jbc.ra120.014728

• 3-Nitrotyrosine and related derivatives in proteins: precursors, radical intermediates and impact in function

  Essays in Biochemistry · 2020 · 10.1042/ebc20190052

• Catalysis of Peroxide Reduction by Fast Reacting Protein Thiols

  Chemical Reviews · 2019 · 10.1021/acs.chemrev.9b00371

• Spectroscopy in Complex Environments from QM–MM Simulations

  Chemical Reviews · 2018 · 10.1021/acs.chemrev.8b00026

• Naturally occurring fluorescence in frogs

  Proceedings of the National Academy of Sciences · 2017 · 10.1073/pnas.1701053114

• pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4

  PLoS Computational Biology · 2012 · 10.1371/journal.pcbi.1002761

• When Galectins Recognize Glycans: From Biochemistry to Physiology and Back Again

  Biochemistry · 2011 · https://doi.org/10.1021/bi201121m

• Complete Reaction Mechanism of Indoleamine 2,3-Dioxygenase as Revealed by QM/MM Simulations

  The Journal of Physical Chemistry B · 2011 · 10.1021/jp2082825

• Aromatic–Aromatic Interactions in Proteins: Beyond the Dimer

  Journal of Chemical Information and Modeling · 2011 · 10.1021/ci200062e

• Inhibitory effect of quercetin on matrix metalloproteinase 9 activity Molecular mechanism and structure–activity relationship of the flavonoid–enzyme interaction

  European Journal of Pharmacology · 2010 · 10.1016/j.ejphar.2010.07.001

• Evidence for a ferryl intermediate in a heme-based dioxygenase

  Proceedings of the National Academy of Sciences · 2009 · 10.1073/pnas.0906655106

• Heme Protein Oxygen Affinity Regulation Exerted by Proximal Effects

  Journal of the American Chemical Society · 2006 · 10.1021/ja0620033

• Free Energy Calculations with Non-Equilibrium Methods: Applications of the Jarzynski Relationship

  Theoretical Chemistry Accounts · 2006 · 10.1007/s00214-005-0072-2

• The Catalytic Mechanism of Peptidylglycine α-Hydroxylating Monooxygenase Investigated by Computer Simulation

  Journal of the American Chemical Society · 2006 · 10.1021/ja062876x

• Modeling heme proteins using atomistic simulations

  Physical Chemistry Chemical Physics · 2006 · 10.1039/b611741b

• Ligand‐induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin‐N

  Proteins Structure Function and Bioinformatics · 2006 · 10.1002/prot.21004

• Dioxygen affinity in heme proteins investigated by computer simulation

  Journal of Inorganic Biochemistry · 2006 · 10.1016/j.jinorgbio.2005.12.009

• Discrimination of Nitroxyl and Nitric Oxide by Water-Soluble Mn(III) Porphyrins

  Journal of the American Chemical Society · 2005 · 10.1021/ja044632n

• Multiple-Steering QM−MM Calculation of the Free Energy Profile in Chorismate Mutase

  Journal of the American Chemical Society · 2005 · 10.1021/ja0452830

• Theoretical Study of the Truncated Hemoglobin HbN: Exploring the Molecular Basis of the NO Detoxification Mechanism

  Journal of the American Chemical Society · 2005 · 10.1021/ja0450004

• Fast Nitroxyl Trapping by Ferric Porphyrins

  Journal of the American Chemical Society · 2003 · 10.1021/ja036370f

• A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase

  The Journal of Physical Chemistry B · 2003 · 10.1021/jp036236h

• Scavenging of NO by Melatonin

  Journal of the American Chemical Society · 2000 · 10.1021/ja002006u

• Small Clusters of Water Molecules Using Density Functional Theory

  The Journal of Physical Chemistry · 1996 · 10.1021/jp950696w

• A Density Functional Study of Tautomerism of Uracil and Cytosine

  The Journal of Physical Chemistry · 1994 · 10.1021/j100073a014

Current projects

No projects listed.