Jean-Didier Maréchal

发表

In Silico Analysis of the Apolipoprotein E and the Amyloid β Peptide Interaction: Misfolding Induced by Frustration of the Salt Bridge Network

Jinghui Luo, Jean-Didier Maréchal, Sebastian Wärmländer, 2010, PLoS Comput. Biol..

GaudiMM: A modular multi‐objective platform for molecular modeling

Giuseppe Sciortino, Jean-Didier Maréchal, Jaime Rodríguez-Guerra Pedregal, 2017, J. Comput. Chem..

GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm

Giuseppe Sciortino, Jean-Didier Maréchal, Jaime Rodríguez-Guerra Pedregal, 2019, International journal of molecular sciences.

PyChimera: use UCSF Chimera modules in any Python 2.7 project

Jean-Didier Maréchal, Jaime Rodríguez-Guerra Pedregal, Jean‐Didier Maréchal, 2018, Bioinform..

A DFT study on the relative affinity for oxygen of the α and β subunits of hemoglobin

Feliu Maseras, Jean-Didier Maréchal, David Pérahia, 2006, J. Comput. Chem..

IN SILICO PREDICTION OF DRUG BINDING TO CYP2D6: IDENTIFICATION OF A NEW METABOLITE OF METOCLOPRAMIDE

Gordon C K Roberts, Simon J Brown, Jean-Didier Maréchal, 2006, Drug Metabolism and Disposition.

Chapter 15:Enzyme Design

Jean-Didier Maréchal, Jaime Rodríguez-Guerra, Lur Alonso-Cotchico, 2016 .

ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications

Jean-Didier Maréchal, Jaime Rodríguez-Guerra Pedregal, Pablo Gómez-Orellana, 2018, J. Chem. Inf. Model..

Use of normal modes for structural modeling of proteins: the case study of rat heme oxygenase 1

David Perahia, Jean-Didier Maréchal, D. Pérahia, 2008, European Biophysics Journal.

Assessing protein–ligand docking for the binding of organometallic compounds to proteins

Jean-Didier Maréchal, Agustí Lledós, Elisabeth Ortega-Carrasco, 2014, J. Comput. Chem..

GARLEEK: Adding an extra flavor to ONIOM

Feliu Maseras, Giuseppe Sciortino, Jean-Didier Maréchal, 2019, J. Comput. Chem..

Prediction of the interaction of metallic moieties with proteins: An update for protein‐ligand docking techniques

Giuseppe Sciortino, Jean-Didier Maréchal, Jaime Rodríguez-Guerra Pedregal, 2018, J. Comput. Chem..

Theoretical modeling of the heme group with a hybrid QM/MM method

Feliu Maseras, Jean-Didier Maréchal, David Pérahia, 2000, J. Comput. Chem..

BioMetAll: Identifying Metal-Binding Sites in Proteins from Backbone Preorganization

Giuseppe Sciortino, Jean-Didier Maréchal, José-Emilio Sánchez-Aparicio, 2021, J. Chem. Inf. Model..

Theoretical modeling of the heme group with a hybrid QM/MM method

Jean-Didier Maréchal, David Perahia, Liliane Mouawad, 2000 .

Computational Studies of Artificial Metalloenzymes: From Methods and Models to Design and Optimization

Giuseppe Sciortino, Jean-Didier Maréchal, Agustí Lledós, 2018 .

Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations.

Daniele Sanna, Giuseppe Sciortino, Jean-Didier Maréchal, 2017, Inorganic chemistry.

What can molecular modelling bring to the design of artificial inorganic cofactors?

Jean-Didier Maréchal, Agustí Lledós, Elisabeth Ortega-Carrasco, 2011, Faraday discussions.

Toward the Computational Design of Artificial Metalloenzymes: From Protein–Ligand Docking to Multiscale Approaches

Jean-Didier Maréchal, Agustí Lledós, Lur Alonso-Cotchico, 2015 .

Validation and Applications of Protein-Ligand Docking Approaches Improved for Metalloligands with Multiple Vacant Sites.

Giuseppe Sciortino, Jean-Didier Maréchal, Eugenio Garribba, 2018, Inorganic chemistry.

Validation of model of cytochrome P450 2D6: an in silico tool for predicting metabolism and inhibition.

Gordon C K Roberts, Jean-Didier Maréchal, C Roland Wolf, 2004, Journal of medicinal chemistry.

Phe120 contributes to the regiospecificity of cytochrome P450 2D6: mutation leads to the formation of a novel dextromethorphan metabolite.

Gordon C K Roberts, Jean-Didier Maréchal, C Roland Wolf, 2004, The Biochemical journal.

How do azoles inhibit cytochrome P450 enzymes? A density functional study.

Jean-Didier Maréchal, Andrew W Munro, Michael J Sutcliffe, 2008, The journal of physical chemistry. A.

Unravelling novel synergies between organometallic and biological partners: a quantum mechanics/molecular mechanics study of an artificial metalloenzyme

Jean-Didier Maréchal, Agustí Lledós, Elisabeth Ortega-Carrasco, 2014, Journal of The Royal Society Interface.

Consensus modes, a robust description of protein collective motions from multiple-minima normal mode analysis--application to the HIV-1 protease.

Jean-Didier Maréchal, Paulo Mascarello Bisch, Pedro Geraldo Pascutti, 2010, Physical chemistry chemical physics : PCCP.

Three dimensional models of Cu(2+)-Aβ(1-16) complexes from computational approaches.

Jean-Didier Maréchal, Mariona Sodupe, Luis Rodríguez-Santiago, 2011, Journal of the American Chemical Society.