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List of works by Marcelo A. Marti

1H, 15N and 13C chemical shift assignments of the BA42 protein of the psychrophilic bacteria Bizionia argentinensis sp. nov.

scientific article

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

scientific article

A protective protein matrix improves the discrimination of nitroxyl from nitric oxide by MnIII protoporphyrinate IX in aerobic media.

scientific article published on 11 May 2011

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

scientific article published on 15 February 2016

A surface effect allows HNO/NO discrimination by a cobalt porphyrin bound to gold

scientific article published on August 2010

A whole genome bioinformatic approach to determine potential latent phase specific targets in Mycobacterium tuberculosis.

scientific article published on 18 December 2015

Allelic differences in a vacuolar invertase affect Arabidopsis growth at early plant development.

scientific article

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

Binding of the substrate UDP-glucuronic acid induces conformational changes in the xanthan gum glucuronosyltransferase

scientific article published on 19 April 2016

Biological activity and ligand binding mode to the progesterone receptor of A-homo analogues of progesterone

scientific article published on 22 January 2011

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

scientific article published on 12 January 2008

CDK2 and PKA mediated-sequential phosphorylation is critical for p19INK4d function in the DNA damage response

scientific article

CG2AA: backmapping protein coarse-grained structures.

scientific article published on 16 December 2015

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

scientific article

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 and Reaction Dynamic Coupling in Histidine Kinases: Insights from Hybrid QM/MM Simulations

scientific article published on 05 February 2020

Correction to Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking and Allows Accurate Binding Free Energy Predictions

scientific article published on 13 June 2018

Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening

scientific article published on 16 August 2019

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

Discussing endogenous NO(•)/HNO interconversion aided by phenolic drugs and vitamins.

scientific article published on 18 August 2015

Draft genome sequence of Bizionia argentinensis, isolated from Antarctic surface water.

scientific article

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

Efficient Calculation of Enzyme Reaction Free Energy Profiles Using a Hybrid Differential Relaxation Algorithm: Application to Mycobacterial Zinc Hydrolases.

scientific article published on 15 July 2015

Electron Transfer of Proteins at Membrane Models

Electron transfer dynamics of Rhodothermus marinus caa3 cytochrome c domains on biomimetic films

article

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

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

Fast nitroxyl trapping by ferric porphyrins.

scientific article

H2S and NO cooperatively regulate vascular tone by activating a neuroendocrine HNO-TRPA1-CGRP signalling pathway

scientific article

HNO Is Produced by the Reaction of NO with Thiols

scientific article published on 19 September 2017

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

Hydrophobic effect drives oxygen uptake in myoglobin via histidine E7

scientific article

Improving Efficiency in SMD Simulations Through a Hybrid Differential Relaxation Algorithm

scientific article published in October 2014

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 on glucocorticoid receptor activity modulation through the binding of rigid steroids

scientific article

Kinase Activation by Small Conformational Changes

scientific article published on 27 November 2019

LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening.

scientific article published on 12 July 2017

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 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 the Reaction of Human Manganese Superoxide Dismutase with Peroxynitrite: Nitration of Critical Tyrosine 34.

scientific article

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 Dynamics Simulations Provide Atomistic Insight into Hydrogen Exchange Mass Spectrometry Experiments

scientific article published on 20 November 2012

Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions.

scientific article published on 20 March 2017

Molecular basis for the pH dependent structural transition of Nitrophorin 4

scientific article published on 01 February 2009

Molecular basis of coupled protein and electron transfer dynamics of cytochrome c in biomimetic complexes

scientific article published in April 2010

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 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

Nitric Oxide Is Reduced to HNO by Proton-Coupled Nucleophilic Attack by Ascorbate, Tyrosine, and Other Alcohols. A New Route to HNO in Biological Media?

scientific article published on 02 April 2015

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

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

Probing the chemotaxis periplasmic sensor domains from Geobacter sulfurreducens by combined resonance Raman and molecular dynamic approaches: NO and CO sensing

scientific article published on September 2010

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

scientific article published on 23 August 2010

Protein topology determines cysteine oxidation fate: the case of sulfenyl amide formation among protein families

scientific article published on 5 March 2015

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

scientific article published in October 2005

QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential cytochrome p450 of Mycobacterium tuberculosis.

scientific article published on 6 December 2013

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

scientific article published on 28 February 2013

Rapid Whole-Cell Assay of Antitubercular Drugs Using Second-Generation Fluoromycobacteriophages

scientific article published on 14 March 2016

Reactions of HNO with metal porphyrins: underscoring the biological relevance of HNO.

scientific article

Redox potential determines the reaction mechanism of HNO donors with Mn and Fe porphyrins: defining the better traps

scientific article published on 08 July 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

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

scientific article published on 05 March 2013

Solvent structure improves docking prediction in lectin-carbohydrate complexes.

scientific article

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

scientific article

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

scientific article

Structural and molecular basis of the peroxynitrite-mediated nitration and inactivation of Trypanosoma cruzi iron-superoxide dismutases (Fe-SODs) A and B: disparate susceptibilities due to the repair of Tyr35 radical by Cys83 in Fe-SODB through [...]

scientific article

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

scientific article published on 23 February 2011

Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O

scientific article published on 01 November 2008

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

scientific article published on 28 September 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

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

scientific article published on 01 October 2006

The NtrY/X two-component system of Brucella spp. acts as a redox sensor and regulates the expression of nitrogen respiration enzymes.

scientific article published on 30 May 2012

The Underlying Mechanism of HNO Production by the Myoglobin-Mediated Oxidation of Hydroxylamine

scientific article published on 21 May 2020

The allosteric modulation of thyroxine-binding globulin affinity is entropy driven

scientific article published in March 2013

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

Thermal Fluctuations Determine the Electron-Transfer Rates of Cytochrome c in Electrostatic and Covalent Complexes

scientific article published on 01 April 2010

Thyroid hormone interactions with DMPC bilayers. A molecular dynamics study

scientific article published in October 2009

Time-resolved electrochemical quantification of azanone (HNO) at low nanomolar level.

scientific article

Trapping and characterization of a reaction intermediate in carbapenem hydrolysis by B. cereus metallo-beta-lactamase

scientific article

TuberQ: a Mycobacterium tuberculosis protein druggability database

scientific article

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

scientific article published on 01 March 2006

Underlying thermodynamics of pH-dependent allostery.

scientific article

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

scientific article published in March 2010

Using crystallographic water properties for the analysis and prediction of lectin-carbohydrate complex structures

scientific article published on 28 September 2014

WATCLUST: a tool for improving the design of drugs based on protein-water interactions

scientific article published on 20 July 2015

Whole genome sequencing reveals a de novo SHANK3 mutation in familial autism spectrum disorder.

scientific article

p38γ activation triggers dynamical changes in allosteric docking sites

scientific article published on 07 February 2011

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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