List of works - Jean-Didier Maréchal

3D structures and redox potentials of Cu2+-Aβ(1-16) complexes at different pH: a computational study

scientific article published on 28 April 2014

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

scientific article published on 01 September 2006

Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory

An Artificial Heme Enzyme for Cyclopropanation Reactions

An Artificial Heme Enzyme for Cyclopropanation Reactions.

scientific article published on 2 May 2018

Artificial Metalloenzymes with the Neocarzinostatin Scaffold: Toward a Biocatalyst for the Diels-Alder Reaction

scientific article published on 16 December 2015

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

scientific article published on 28 October 2013

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

scientific article published on 18 December 2020

CA224, a non-planar analogue of fascaplysin, inhibits Cdk4 but not Cdk2 and arrests cells at G0/G1 inhibiting pRB phosphorylation

scientific article published on 05 June 2006

Chiral Cyclobutane-Containing Cell-Penetrating Peptides as Selective Vectors for Anti-Leishmania Drug Delivery Systems

scientific article published on 12 October 2020

Computational Insights on an Artificial Imine Reductase Based on the Biotin–Streptavidin Technology

Computational insight into the catalytic implication of head/tail-first orientation of arachidonic acid in human 5-lipoxygenase: consequences for the positional specificity of oxygenation

scientific article published on 4 August 2016

Computational insight into the interaction of oxaliplatin with insulin

scientific article published on 01 April 2019

Computational insights on the possibility of tri-coordinated cisplatinated adducts with protein models

scientific article published on 28 September 2012

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

scientific article

Crystal Structure of Two Anti-Porphyrin Antibodies with Peroxidase Activity

scientific article

Crystal structure of c5321: a protective antigen present in uropathogenic Escherichia coli strains displaying an SLR fold

scientific article

Decoding Surface Interaction of VIVO Metallodrug Candidates with Lysozyme.

scientific article

Design of an enantioselective artificial metallo-hydratase enzyme containing an unnatural metal-binding amino acid.

scientific article published on 4 September 2017

Design, synthesis and biological activity of new CDK4-specific inhibitors, based on fascaplysin.

scientific article published in February 2006

Direct interaction of natural and synthetic catechins with signal transducer activator of transcription 1 affects both its phosphorylation and activity.

scientific article published on 10 December 2013

Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesis

scientific article published on 9 May 2017

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

scientific article

Factors affecting imine coordination in (iminoterpyridine)MX2(M = Fe, Co, Ni, Zn): synthesis, structures, DFT calculations and ethylene oligomerisation studies

Filling a hole in cytochrome P450 BM3 improves substrate binding and catalytic efficiency

scientific article

Flexible N,N,N-chelates as supports for iron and cobalt chloride complexes; synthesis, structures, DFT calculations and ethylene oligomerisation studies

scientific article published on 27 August 2004

From "hemoabzymes" to "hemozymes": towards new biocatalysts for selective oxidations.

scientific article published in February 2015

GARLEEK: Adding an extra flavor to ONIOM

scientific article published on 21 November 2018

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

scientific article published on 28 June 2019

GaudiMM: A modular multi-objective platform for molecular modeling

scientific article published on 12 June 2017

Hemozymes peroxidase activity of artificial hemoproteins constructed from the Streptomyces lividans xylanase A and iron(III)-carboxy-substituted porphyrins.

scientific article published on 7 March 2008

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

scientific article published in December 2008

In silico analysis of the apolipoprotein E and the amyloid beta peptide interaction: misfolding induced by frustration of the salt bridge network

scientific article

In silico and in vitro screening for inhibition of cytochrome P450 CYP3A4 by comedications commonly used by patients with cancer.

scientific article published on 13 January 2006

In silico prediction of drug binding to CYP2D6: identification of a new metabolite of metoclopramide.

scientific article

Incorporation of Manganese Complexes into Xylanase: New Artificial Metalloenzymes for Enantioselective Epoxidation

scientific article published on 21 December 2011

Inhibition of cancer cell growth by cyclin dependent kinase 4 inhibitors synthesized based on the structure of fascaplysin

scientific article published on 14 August 2006

Insight into the apoptosis-inducing action of alpha-bisabolol towards malignant tumor cells: involvement of lipid rafts and Bid.

scientific article

Insights into drug metabolism by cytochromes P450 from modelling studies of CYP2D6-drug interactions.

scientific article

Insights into drug metabolism from modelling studies of cytochrome P450-drug interactions.

scientific article published in January 2006

Insights into the mechanism of binding of arachidonic acid to mammalian 15-lipoxygenases.

scientific article published in May 2010

Interaction of Vanadium(IV) Species with Ubiquitin: A Combined Instrumental and Computational Approach

scientific article published on 29 May 2019

Internal cavities and ligand passageways in human hemoglobin characterized by molecular dynamics simulations

scientific article published in August 2005

Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat's Claw) against the Main Protease 3CLpro of SARS-CoV-2 by Molecular Modeling

scientific article published on 30 September 2020

Metal Complexation of a D-Ribose-Based Ligand Decoded by Experimental and Theoretical Studies

Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C-C Reductive Elimination inside [Ga4L6]12- Metallocage

scientific article published on 07 August 2019

Modeling Cu2+-Aβ complexes from computational approaches

Molecular Modeling for Artificial Metalloenzyme Design and Optimization

scientific article published on 01 April 2020

Monitoring lactoferrin iron levels by fluorescence resonance energy transfer: a combined chemical and computational study

scientific article published on 18 January 2014

Mono- vs. bi-metallic assembly on a bulky bis(imino)terpyridine framework: a combined experimental and theoretical study

scientific article published on 22 February 2006

Multiple substrate binding by cytochrome P450 3A4: estimation of the number of bound substrate molecules.

scientific article published on 21 July 2008

Natural mutations of the anti-Mullerian hormone type II receptor found in persistent Mullerian duct syndrome affect ligand binding, signal transduction and cellular transport

scientific article

Neocarzinostatin-based hybrid biocatalysts for oxidation reactions

scientific article published in June 2014

Neocarzinostatin-based hybrid biocatalysts with a RNase like activity

scientific article published on 14 June 2014

New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Microsolvation Effects and Base Selectivity in Cisplatin-DNA Interactions.

scientific article published on 19 September 2016

New fascaplysin-based CDK4-specific inhibitors: design, synthesis and biological activity

scientific article

Normal mode analysis as a prerequisite for drug design: Application to matrix metalloproteinases inhibitors

article

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

scientific article published on June 2004

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

scientific article

Programmed stereoselective assembly of DNA-binding helical metallopeptides

scientific article published on 01 October 2014

Progress in cytochrome P450 active site modeling

scientific article

Selective oxidation of aromatic sulfide catalyzed by an artificial metalloenzyme: new activity of hemozymes.

scientific article published on 23 June 2009

Simple Coordination Geometry Descriptors Allow to Accurately Predict Metal-Binding Sites in Proteins

scientific article published on 19 February 2019

Stereoselective formation of chiral metallopeptides

scientific article published on 03 May 2012

Structural, kinetic, and docking studies of artificial imine reductases based on biotin-streptavidin technology: an induced lock-and-key hypothesis

scientific article

Synthesis of Novel Nucleoside Analogues Built on a Bicyclo[4.1.0]heptane Scaffold

scientific article published on 01 October 2015

Synthesis, anti-HIV activity studies, and in silico rationalization of cyclobutane-fused nucleosides.

scientific article

Targeting STAT1 by myricetin and delphinidin provides efficient protection of the heart from ischemia/reperfusion-induced injury.

scientific article

The design and synthesis of novel 3-[2-indol-1-yl-ethyl]-1H-indole derivatives as selective inhibitors of CDK4

The folding of a metallopeptide

scientific article published on 01 January 2016

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

scientific article published on 2 September 2011

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

scientific article

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

scientific article published on 20 February 2008

Validation of Model of Cytochrome P450 2D6: An in Silico Tool for Predicting Metabolism and Inhibition

article

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

scientific article published on 01 January 2011

Why is quinidine an inhibitor of cytochrome P450 2D6? The role of key active-site residues in quinidine binding.

scientific article

List of works by Jean-Didier Maréchal

3D structures and redox potentials of Cu2+-Aβ(1-16) complexes at different pH: a computational study

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

Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory

An Artificial Heme Enzyme for Cyclopropanation Reactions

An Artificial Heme Enzyme for Cyclopropanation Reactions.

Artificial Metalloenzymes with the Neocarzinostatin Scaffold: Toward a Biocatalyst for the Diels-Alder Reaction

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

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

CA224, a non-planar analogue of fascaplysin, inhibits Cdk4 but not Cdk2 and arrests cells at G0/G1 inhibiting pRB phosphorylation

Chiral Cyclobutane-Containing Cell-Penetrating Peptides as Selective Vectors for Anti-Leishmania Drug Delivery Systems

Computational Insights on an Artificial Imine Reductase Based on the Biotin–Streptavidin Technology

Computational insight into the catalytic implication of head/tail-first orientation of arachidonic acid in human 5-lipoxygenase: consequences for the positional specificity of oxygenation

Computational insight into the interaction of oxaliplatin with insulin

Computational insights on the possibility of tri-coordinated cisplatinated adducts with protein models

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

Crystal Structure of Two Anti-Porphyrin Antibodies with Peroxidase Activity

Crystal structure of c5321: a protective antigen present in uropathogenic Escherichia coli strains displaying an SLR fold

Decoding Surface Interaction of VIVO Metallodrug Candidates with Lysozyme.

Design of an enantioselective artificial metallo-hydratase enzyme containing an unnatural metal-binding amino acid.

Design, synthesis and biological activity of new CDK4-specific inhibitors, based on fascaplysin.

Direct interaction of natural and synthetic catechins with signal transducer activator of transcription 1 affects both its phosphorylation and activity.

Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesis

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

Factors affecting imine coordination in (iminoterpyridine)MX2(M = Fe, Co, Ni, Zn): synthesis, structures, DFT calculations and ethylene oligomerisation studies

Filling a hole in cytochrome P450 BM3 improves substrate binding and catalytic efficiency

Flexible N,N,N-chelates as supports for iron and cobalt chloride complexes; synthesis, structures, DFT calculations and ethylene oligomerisation studies

From "hemoabzymes" to "hemozymes": towards new biocatalysts for selective oxidations.

GARLEEK: Adding an extra flavor to ONIOM

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

GaudiMM: A modular multi-objective platform for molecular modeling

Hemozymes peroxidase activity of artificial hemoproteins constructed from the Streptomyces lividans xylanase A and iron(III)-carboxy-substituted porphyrins.

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

In silico analysis of the apolipoprotein E and the amyloid beta peptide interaction: misfolding induced by frustration of the salt bridge network

In silico and in vitro screening for inhibition of cytochrome P450 CYP3A4 by comedications commonly used by patients with cancer.

In silico prediction of drug binding to CYP2D6: identification of a new metabolite of metoclopramide.

Incorporation of Manganese Complexes into Xylanase: New Artificial Metalloenzymes for Enantioselective Epoxidation

Inhibition of cancer cell growth by cyclin dependent kinase 4 inhibitors synthesized based on the structure of fascaplysin

Insight into the apoptosis-inducing action of alpha-bisabolol towards malignant tumor cells: involvement of lipid rafts and Bid.

Insights into drug metabolism by cytochromes P450 from modelling studies of CYP2D6-drug interactions.

Insights into drug metabolism from modelling studies of cytochrome P450-drug interactions.

Insights into the mechanism of binding of arachidonic acid to mammalian 15-lipoxygenases.

Interaction of Vanadium(IV) Species with Ubiquitin: A Combined Instrumental and Computational Approach

Internal cavities and ligand passageways in human hemoglobin characterized by molecular dynamics simulations

Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat's Claw) against the Main Protease 3CLpro of SARS-CoV-2 by Molecular Modeling

Metal Complexation of a D-Ribose-Based Ligand Decoded by Experimental and Theoretical Studies

Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C-C Reductive Elimination inside [Ga4L6]12- Metallocage

Modeling Cu2+-Aβ complexes from computational approaches

Molecular Modeling for Artificial Metalloenzyme Design and Optimization

Monitoring lactoferrin iron levels by fluorescence resonance energy transfer: a combined chemical and computational study

Mono- vs. bi-metallic assembly on a bulky bis(imino)terpyridine framework: a combined experimental and theoretical study

Multiple substrate binding by cytochrome P450 3A4: estimation of the number of bound substrate molecules.

Natural mutations of the anti-Mullerian hormone type II receptor found in persistent Mullerian duct syndrome affect ligand binding, signal transduction and cellular transport

Neocarzinostatin-based hybrid biocatalysts for oxidation reactions

Neocarzinostatin-based hybrid biocatalysts with a RNase like activity

New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Microsolvation Effects and Base Selectivity in Cisplatin-DNA Interactions.

New fascaplysin-based CDK4-specific inhibitors: design, synthesis and biological activity

Normal mode analysis as a prerequisite for drug design: Application to matrix metalloproteinases inhibitors

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

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

Programmed stereoselective assembly of DNA-binding helical metallopeptides

Progress in cytochrome P450 active site modeling

Selective oxidation of aromatic sulfide catalyzed by an artificial metalloenzyme: new activity of hemozymes.

Simple Coordination Geometry Descriptors Allow to Accurately Predict Metal-Binding Sites in Proteins

Stereoselective formation of chiral metallopeptides

Structural, kinetic, and docking studies of artificial imine reductases based on biotin-streptavidin technology: an induced lock-and-key hypothesis

Synthesis of Novel Nucleoside Analogues Built on a Bicyclo[4.1.0]heptane Scaffold

Synthesis, anti-HIV activity studies, and in silico rationalization of cyclobutane-fused nucleosides.

Targeting STAT1 by myricetin and delphinidin provides efficient protection of the heart from ischemia/reperfusion-induced injury.

The design and synthesis of novel 3-[2-indol-1-yl-ethyl]-1H-indole derivatives as selective inhibitors of CDK4

The folding of a metallopeptide

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

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

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

Validation of Model of Cytochrome P450 2D6: An in Silico Tool for Predicting Metabolism and Inhibition

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

Why is quinidine an inhibitor of cytochrome P450 2D6? The role of key active-site residues in quinidine binding.