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List of works by Leandro Martínez

A network model predicts the intensity of residue-protein thermal coupling

scientific article published on 7 March 2017

ATP conformations and ion binding modes in the active site of anthrax edema factor: a computational analysis.

scientific article published in December 2009

Activation of the Edema Factor of Bacillus anthracis by Calmodulin: Evidence of an Interplay between the EF-Calmodulin Interaction and Calcium Binding ⬇️

scientific article published on October 6, 2010

Analysis of agonist and antagonist effects on thyroid hormone receptor conformation by hydrogen/deuterium exchange.

scientific article

Anthrax Edema Factor: An Ion-Adaptive Mechanism of Catalysis with Increased Transition-State Conformational Flexibility

scientific article

Automatic identification of mobile and rigid substructures in molecular dynamics simulations and fractional structural fluctuation analysis

scientific article published on 27 March 2015

CellListMap.jl: Efficient and customizable cell list implementation for calculation of pairwise particle properties within a cutoff

scientific article published in 2022

Coevolutionary Signals and Structure-Based Models for the Prediction of Protein Native Conformations

scientific article published on 01 January 2019

Conformational Diversity of the Helix 12 of the Ligand Binding Domain of PPARγ and Functional Implications

scientific article published on 3 December 2015

Dynamics of nuclear receptor Helix-12 switch of transcription activation by modeling time-resolved fluorescence anisotropy decays

scientific article published on October 2013

Elucidating the Structural Basis of the Intracellular pH Sensing Mechanism of TASK-2 K2P Channels

scientific article published on 14 January 2020

Enhancing protein fold determination by exploring the complementary information of chemical cross-linking and coevolutionary signals

scientific article published on 12 February 2018

Enzyme microheterogeneous hydration and stabilization in supercritical carbon dioxide

scientific article published on 4 May 2012

Gaining ligand selectivity in thyroid hormone receptors via entropy

scientific article

Hb S-São Paulo: a new sickling hemoglobin with stable polymers and decreased oxygen affinity

scientific article

Helix 12 dynamics and thyroid hormone receptor activity: experimental and molecular dynamics studies of Ile280 mutants

scientific article published on 21 April 2011

Identification of a new hormone-binding site on the surface of thyroid hormone receptor

scientific article

Mechanism of reactant and product dissociation from the anthrax edema factor: a locally enhanced sampling and steered molecular dynamics study

scientific article published on 21 March 2011

Medium Chain Fatty Acids Are Selective Peroxisome Proliferator Activated Receptor (PPAR) γ Activators and Pan-PPAR Partial Agonists ⬇️

scientific article published on May 23, 2012

Molecular Interpretation of Preferential Interactions in Protein Solvation: A Solvent-Shell Perspective by Means of Minimum-Distance Distribution Functions

scientific article published on 9 November 2017

Molecular Motions as a Drug Target: Mechanistic Simulations of Anthrax Toxin Edema Factor Function Led to the Discovery of Novel Allosteric Inhibitors ⬇️

scientific article published on July 31, 2012

Molecular basis for competitive solvation of the Burkholderia cepacia lipase by sorbitol and urea

scientific article published on 20 July 2016

Molecular basis of the thermostability and thermophilicity of laminarinases: X-ray structure of the hyperthermostable laminarinase from Rhodothermus marinus and molecular dynamics simulations

scientific article

Molecular characterization of a miraculin-like gene differentially expressed during coffee development and coffee leaf miner infestation.

scientific article published on 8 October 2010

Molecular dynamics simulations of ligand dissociation from thyroid hormone receptors: evidence of the likeliest escape pathway and its implications for the design of novel ligands

scientific article published in January 2006

Molecular mechanism of activation of Burkholderia cepacia lipase at aqueous-organic interfaces

scientific article published on 21 November 2017

Molecular simulations of fluconazole-mediated inhibition of sterol biosynthesis

scientific article published on 16 May 2019

On the Interpretation of subtilisin Carlsberg Time-Resolved Fluorescence Anisotropy Decays: Modeling with Classical Simulations

scientific article published on 26 September 2019

Oncogenic basic amino acid insertions at the extracellular juxtamembrane region of IL7RA cause receptor hypersensitivity

scientific article published on 22 January 2019

Only subtle protein conformational adaptations are required for ligand binding to thyroid hormone receptors: simulations using a novel multipoint steered molecular dynamics approach

scientific article published on 6 August 2008

Parametric models to compute tryptophan fluorescence wavelengths from classical protein simulations

scientific article published on 26 February 2018

Prediction of kinetics of protein folding with non-redundant contact information

scientific article published on 01 December 2018

Statistical force-field for structural modeling using chemical cross-linking/mass spectrometry distance constraints

scientific article published on 01 September 2019

Structural basis of GC-1 selectivity for thyroid hormone receptor isoforms

scientific article

Structural complementarity of distance constraints obtained from chemical cross-linking and amino acid coevolution

scientific article published on 18 November 2019

Structural modeling of high-affinity thyroid receptor-ligand complexes

scientific article published on 30 May 2010

The redundancy of NMR restraints can be used to accelerate the unfolding behavior of an SH3 domain during molecular dynamics simulations

scientific article published on 24 November 2011

TopoLink: evaluation of structural models using chemical crosslinking distance constraints

scientific article published on 01 September 2019

Wrapping Up Viruses at Multiscale Resolution: Optimizing PACKMOL and SIRAH Execution for Simulating the Zika Virus

scientific article published on 08 January 2021

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