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List of works by Darío A. Estrin

A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anion.

scientific article

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

scientific article published on 15 February 2016

A surprisingly stable S-nitrosothiol complex.

scientific article published in March 2006

A unique family of stable and water-soluble S-nitrosothiol complexes.

scientific article

Ab initio study of NMR 15N chemical shift differences induced by Ca2+ binding to EF-hand proteins

scientific article published on June 2004

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

scientific article published in August 2016

An integrated computational analysis of the structure, dynamics, and ligand binding interactions of the human galectin network

scientific article published on 15 July 2011

Aromatic-aromatic interactions in proteins: beyond the dimer

scientific article published on 27 June 2011

Biophysical characterisation of neuroglobin of the icefish, a natural knockout for hemoglobin and myoglobin. Comparison with human neuroglobin

scientific article

Bond or cage effect: how nitrophorins transport and release nitric oxide

scientific article published on 12 January 2008

Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO.

scientific article

Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy.

scientific article

Catalysis of Peroxide Reduction by Fast Reacting Protein Thiols

scientific article published on 09 September 2019

Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy

scientific article published on 25 May 2007

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

scientific article published on 6 June 2016

Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins

scientific article published on 03 May 2011

Complete reaction mechanism of indoleamine 2,3-dioxygenase as revealed by QM/MM simulations.

scientific article published on 23 January 2012

Conformational states of 2'-C-methylpyrimidine nucleosides in single and double nucleic acid stranded structures

scientific article published on 28 December 2012

Coordination of peroxide to the CuM center of peptidylglycine α-hydroxylating monooxygenase (PHM): structural and computational study

scientific article

Copper-Transfer Mechanism from the Human Chaperone Atox1 to a Metal-Binding Domain of Wilson Disease Protein

scholarly article by Agustina Rodriguez-Granillo et al published 18 March 2010 in Journal of Physical Chemistry

Coupling of tyrosine deprotonation and axial ligand exchange in nitrocytochrome c

scientific article published on 01 March 2014

DFT study on the reactivity of iron porphyrins tuned by ring substitution

scientific article published on 25 July 2007

Destabilization of the torsioned conformation of a ligand side chain inverts the LXRβ activity.

scientific article

Dioxygen affinity in heme proteins investigated by computer simulation

scientific article published on 26 January 2006

Discrimination of nitroxyl and nitric oxide by water-soluble Mn(III) porphyrins

scientific article published in April 2005

Dynamical characterization of the heme NO oxygen binding (HNOX) domain. Insight into soluble guanylate cyclase allosteric transition

scientific article published on 15 August 2008

Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosis.

scientific article published on 9 May 2007

Electric field effects on the reactivity of heme model systems

article

Electron transfer pathways from quantum dynamics simulations

scientific article published on 01 December 2020

Electronic perturbation in a molecular nanowire of [IrCl5(NO)]- units.

scientific article published on January 2007

Engineered chimeras reveal the structural basis of hexacoordination in globins: a case study of neuroglobin and myoglobin.

scientific article published on 14 October 2014

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

scientific article

Evolutionary and Functional Relationships in the Truncated Hemoglobin Family

scientific article

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

scientific article published on 14 September 2016

Exploring the Catalytic Mechanism of Human Glutamine Synthetase by Computer Simulations

scientific article published on 29 September 2016

Exploring the molecular basis of heme coordination in human neuroglobin

scientific article published in May 2008

Exploring the molecular basis of human manganese superoxide dismutase inactivation mediated by tyrosine 34 nitration

scientific article published on 15 December 2010

Exploring the molecular basis of neurosteroid binding to the β3 homopentameric GABAA receptor.

scientific article published on 26 July 2015

Fast nitroxyl trapping by ferric porphyrins.

scientific article

Fluoride as a Probe for H-Bonding Interactions in the Active Site of Heme Proteins: The Case of Thermobifida fusca Hemoglobin

scientific article published on 05 December 2011

Following ligand migration pathways from picoseconds to milliseconds in type II truncated hemoglobin from Thermobifida fusca

scientific article

H-bonding networks of the distal residues and water molecules in the active site of Thermobifida fusca hemoglobin

scientific article published on 5 March 2013

Heme pocket structural properties of a bacterial truncated hemoglobin from Thermobifida fusca.

scientific article

Heme protein oxygen affinity regulation exerted by proximal effects

scientific article published on 01 September 2006

Hemisuccinate of 21-hydroxy-6,19-epoxyprogesterone: a tissue-specific modulator of the glucocorticoid receptor

scientific article

High pressure reveals structural determinants for globin hexacoordination: Neuroglobin and myoglobin cases

scientific article published in June 2009

Hydrogen bonding and O(2) affinity of hemoglobins

scientific article published on 01 August 2001

Hydrophobic effect drives oxygen uptake in myoglobin via histidine E7

scientific article

In Search of GABAA Receptor's Neurosteroid Binding Sites

scientific article published on 31 December 2018

In Silico Insight into the Reductive Nitrosylation of Ferric Hemeproteins

scientific article published on 01 March 2020

Inhibitory effect of quercetin on matrix metalloproteinase 9 activity molecular mechanism and structure-activity relationship of the flavonoid-enzyme interaction.

scientific article published on 7 July 2010

Insights into the mechanism of the reaction between hydrogen sulfide and peroxynitrite

scientific article published on 30 December 2014

Interaction between proteins and Ir based CO releasing molecules: mechanism of adduct formation and CO release

scientific article

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

scientific article published on 14 August 2019

Ligand Migration in Methanosarcina acetivorans Protoglobin: Effects of Ligand Binding and Dimeric Assembly

scientific article published on 24 November 2011

Ligand Migration in the Apolar Tunnel of Cerebratulus lacteus Mini-Hemoglobin

scientific article

Ligand Uptake Modulation by Internal Water Molecules and Hydrophobic Cavities in Hemoglobins

scientific article published on 23 January 2014

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

scientific article published on 23 January 2015

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

scientific article published on 01 August 2006

Linking the structure and thermal stability of beta-galactoside-binding protein galectin-1 to ligand binding and dimerization equilibria

scientific article published on September 2010

Mechanism of Product Release in NO Detoxification from Mycobacterium tuberculosis Truncated Hemoglobin N

scientific article published in February 2008

Mechanism of Sulfide Binding by Ferric Hemeproteins

scientific article published on 19 June 2018

Mechanism of cysteine oxidation by peroxynitrite: An integrated experimental and theoretical study

scientific article published on 04 September 2013

Mechanisms of NO release by N1-nitrosomelatonin: nucleophilic attack versus reducing pathways.

scientific article published in July 2005

Mechanistic insight into the enzymatic reduction of truncated hemoglobin N of Mycobacterium tuberculosis: role of the CD loop and pre-A motif in electron cycling

scientific article published on 13 June 2014

Modulation of the NO trans effect in heme proteins: implications for the activation of soluble guanylate cyclase.

scientific article published on 18 March 2003

Molecular Basis for the Electric Field Modulation of CytochromecStructure and Function

scientific article published on 01 November 2009

Molecular Basis for the Substrate Stereoselectivity in Tryptophan Dioxygenase ⬇️

scientific article published on November 23, 2011

Molecular Basis of Hydroperoxide Specificity in Peroxiredoxins: The Case of AhpE from Mycobacterium tuberculosis.

scientific article

Molecular basis for the pH dependent structural transition of Nitrophorin 4

scientific article published on 01 February 2009

Molecular basis of intramolecular electron transfer in proteins during radical-mediated oxidations: computer simulation studies in model tyrosine-cysteine peptides in solution

scientific article

Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: a computational study

scientific article

Molecular basis of the mechanism of thiol oxidation by hydrogen peroxide in aqueous solution: challenging the SN2 paradigm

scientific article

Molecular basis of thermal stability in truncated (2/2) hemoglobins

scientific article published on 02 April 2014

Molecular mechanism of myoglobin autoxidation: insights from computer simulations

scientific article published on 27 January 2015

Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase

scientific article published in May 2005

Multiscale Modeling of Thiol Overoxidation in Peroxiredoxins by Hydrogen Peroxide

scientific article published on 02 December 2019

NMR and molecular dynamics studies of the interaction of melatonin with calmodulin

scientific article published on November 2004

Nitric oxide binding to ferric cytochrome P450: a computational study

scientific article published on 01 May 2000

Nitric oxide interaction with cytochrome c' and its relevance to guanylate cyclase. Why does the iron histidine bond break?

scientific article published in June 2005

Nitric oxide reactivity with globins as investigated through computer simulation.

scientific article published on January 2008

Nitrosation of melatonin by nitric oxide: a computational study.

scientific article

Oxygen affinity controlled by dynamical distal conformations: the soybean leghemoglobin and the Paramecium caudatum hemoglobin cases

scientific article published on 01 August 2007

Physiological concentrations of melatonin inhibit the nitridergic pathway in the Syrian hamster retina.

scientific article

Protein dynamics and ligand migration interplay as studied by computer simulation.

scientific article published on 23 August 2010

Protonation of histidine 55 affects the oxygen access to heme in the alpha chain of the hemoglobin from the Antarctic fish Trematomus bernacchii

scientific article published in March 2011

Proximal effects in the modulation of nitric oxide synthase reactivity: a QM-MM study

scientific article published in October 2005

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

scientific article published on 14 October 2016

QM-MM Investigation of the Reaction of Peroxynitrite with Carbon Dioxide in Water

scientific article published on 01 July 2007

Quaternary structure effects on the hexacoordination equilibrium in rice hemoglobin rHb1: insights from molecular dynamics simulations

scientific article published on 28 February 2013

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

scientific article published on 14 February 2020

Reactions of melatonin and related indoles with free radicals: a computational study

scientific article

Reactivity of inorganic sulfide species toward a heme protein model.

scientific article published on 24 December 2014

Role of Heme Distortion on Oxygen Affinity in Heme Proteins: The Protoglobin Case

scientific article published on 01 July 2010

Role of PheE15 gate in ligand entry and nitric oxide detoxification function of mycobacterium tuberculosis truncated hemoglobin N.

scientific article

Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis.

scientific article published on 27 March 2009

Role of the Distal Hydrogen-Bonding Network in Regulating Oxygen Affinity in the Truncated Hemoglobin III from Campylobacter jejuni ⬇️

scientific article published on April 25, 2011

Short-range and long-range solvent effects on charge-transfer-to-solvent transitions of I- and K+I- contact ion pair dissolved in supercritical ammonia

scientific article published on 01 May 2007

Small ligand-globin interactions: reviewing lessons derived from computer simulation.

scientific article published on 05 March 2013

Solvation and structure of LiAlH(4) in ethereal solvents

scientific article published in July 2005

Solvent effects on peroxynitrite structure and properties from QM/MM simulations

scientific article published on 01 October 2005

Spectroscopy in Complex Environments from QM-MM Simulations

scientific article published on 21 March 2018

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

scientific article

Structural Plasticity in Globins: Role of Protein Dynamics in Defining Ligand Migration Pathways.

scientific article

Structural Study of a Flexible Active Site Loop in Human Indoleamine 2,3-Dioxygenase and Its Functional Implications.

scientific article

Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations

scientific article published on 01 May 2008

Structural basis for ligand recognition in a mushroom lectin: solvent structure as specificity predictor

scientific article published on 23 February 2011

Structural basis of redox-dependent modulation of galectin-1 dynamics and function.

scientific article published on 21 January 2014

Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O

scientific article published on 01 November 2008

Structural flexibility of the heme cavity in the cold-adapted truncated hemoglobin from the Antarctic marine bacterium Pseudoalteromonas haloplanktis TAC125

scientific article

Structural model for p75(NTR)-TrkA intracellular domain interaction: a combined FRET and bioinformatics study.

scientific article published on 28 September 2011

Structure and dynamics of Antarctic fish neuroglobin assessed by computer simulations

scientific article published in March 2011

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

scientific article published on 05 February 2020

Substrate stereo-specificity in tryptophan dioxygenase and indoleamine 2,3-dioxygenase.

scientific article

Tetrachlorocarbonyliridates: water-soluble carbon monoxide releasing molecules rate-modulated by the sixth ligand

scientific article

The Caenorhabditis elegans DAF-12 nuclear receptor: structure, dynamics, and interaction with ligands

scientific article published on 10 May 2012

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

scientific article published on 01 October 2006

The N-terminal pre-A region of Mycobacterium tuberculosis 2/2HbN promotes NO-dioxygenase activity

scientific article

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

scientific article

The first step of the dioxygenation reaction carried out by tryptophan dioxygenase and indoleamine 2,3-dioxygenase as revealed by quantum mechanical/molecular mechanical studies

scientific article published on 2 April 2010

The hemoglobins of the sub-Antarctic fish Cottoperca gobio, a phyletically basal species--oxygen-binding equilibria, kinetics and molecular dynamics.

scientific article published on 9 March 2009

The key role of water in the dioxygenase function of Escherichia coli flavohemoglobin

scientific article published on 13 November 2012

The peculiar heme pocket of the 2/2 hemoglobin of cold-adapted Pseudoalteromonas haloplanktis TAC125

scientific article published on 13 November 2010

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

scientific article published on 01 March 2005

Theoretical insight into the hydroxylamine oxidoreductase mechanism

scientific article published in February 2008

Theoretical investigation of the mechanism of nitroxyl decomposition in aqueous solution

scientific article published on 15 June 2016

Theoretical investigation on the electronic structure of pentacyano(L)ferrate(II) complexes with NO(+), NO, and NO(-) ligands. Redox interconversion, protonation, and cyanide-releasing reactions

scientific article published on 01 August 2001

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

scientific article published on 5 December 2018

Thiol redox biochemistry: insights from computer simulations

scientific article

Transnitrosation of nitrosothiols: characterization of an elusive intermediate

scientific article published in January 2005

Two distinct heme distal site states define Cerebratulus lacteus mini-hemoglobin oxygen affinity

scientific article published on 01 March 2006

Unraveling the molecular basis for ligand binding in truncated hemoglobins: the trHbO Bacillus subtilis case

scientific article published in March 2010

When galectins recognize glycans: from biochemistry to physiology and back again

scientific article

pH-Dependent conformational changes in proteins and their effect on experimental pK(a)s: the case of Nitrophorin 4

scientific article

pH-dependent mechanism of nitric oxide release in nitrophorins 2 and 4

scientific article published on January 2009

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