B. Maigret

发表

Modeling amino acid side chains. 3. Influence of intra- and intermolecular environment on point charges

H. Scheraga, C. Chipot, J. Ángyán, 1993 .

Biochemical studies and molecular dynamics simulations of Smad3-Erbin interaction identify a non-classical Erbin PDZ binding.

Matthieu Chavent, Bernard Maigret, Jean-Paul Borg, 2009, Biochemical and biophysical research communications.

Benchmarking of HPCC: A novel 3D molecular representation combining shape and pharmacophoric descriptors for efficient molecular similarity assessments.

Bernard Maigret, Michel Souchet, Gino Marchetti, 2013, Journal of molecular graphics & modelling.

Contribution of unusual Arginine-Arginine short-range interactions to stabilization and recognition in proteins

H. Scheraga, B. Maigret, A. Magalhães, 1994, Journal of protein chemistry.

Protein-ligand recognition using spherical harmonic molecular surfaces: towards a fast and efficient filter for large virtual throughput screening.

Xueguang Shao, Wensheng Cai, Bernard Maigret, 2002, Journal of molecular graphics & modelling.

Naphthyl and coumarinyl biarylpiperazine derivatives as highly potent human beta-secretase inhibitors. Design, synthesis, and enzymatic BACE-1 and cell assays.

T. Iwatsubo, J. Kraus, B. Maigret, 2006, Journal of medicinal chemistry.

Role of water molecules for binding inhibitors in the SH2 domain of Grb2: A molecular dynamics study

B. Maigret, N. Gresh, V. Leroux, 2007 .

Comparative genomics allowed the identification of drug targets against human fungal pathogens

B. Maigret, M. Felipe, M. Teixeira, 2011, BMC Genomics.

A Chemosensory GPCR as a Potential Target to Control the Root-Knot Nematode Meloidogyne incognita Parasitism in Plants

E. Danchin, B. Maigret, A. Petitot, 2019, Molecules.

Monte Carlo simulations on the like-charged guanidinium-guanidinium ion pair in water

B. Maigret, S. Boudon, G. Wipff, 1990 .

MSEED: A program for the rapid analytical determination of accessible surface areas and their derivatives

Akbar Nayeem, Harold A. Scheraga, Jorge A. Vila, 1992 .

Molecular dynamics investigation of an oriented cyclic peptide nanotube in DMPC bilayers.

Christophe Chipot, Bernard Maigret, Mounir Tarek, 2003, Biophysical journal.

Molecular interactions of α-cyclodextrin inclusion complexes using a genetic algorithm

Xueguang Shao, Wensheng Cai, Bernard Maigret, 2001 .

Large Scale Molecular Dynamics Simulations using the Domain Decomposition Approach

B. Maigret, 2004 .

A KDD Approach for Designing Filtering Strategies to Improve Virtual Screening

Marie-Dominique Devignes, Malika Smaïl-Tabbone, Leo Ghemtio, 2009, KDIR.

SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces

W. Cai, X. Shao, B. Maigret, 2008, Journal of molecular modeling.

By Interacting with the C-terminal Phe of Apelin, Phe255 and Trp259 in Helix VI of the Apelin Receptor Are Critical for Internalization*

B. Maigret, R. Gerbier, C. Llorens-Cortes, 2010, The Journal of Biological Chemistry.

New approach for representation of molecular surface

Wensheng Cai, Bernard Maigret, W. Cai, 1998, J. Comput. Chem..

Primary structure, behavioral and electroencephalographic effects of an epileptogenic peptide from the sea anemone Bunodosoma cangicum.

B. Maigret, E. Cavalheiro, C. Ricart, 2005, Toxicon : official journal of the International Society on Toxinology.

Control of Conformational Equilibria in the Human B2 Bradykinin Receptor

B. Maigret, E. Richard, J. Marie, 2001, The Journal of Biological Chemistry.

Molecular dynamics free energy simulations: Influence of the truncation of long‐range nonbonded electrostatic interactions on free energy calculations of polar molecules

P. Kollman, C. Chipot, B. Maigret, 1994 .

Identification of New Antifungal Compounds Targeting Thioredoxin Reductase of Paracoccidioides Genus

B. Maigret, M. Felipe, N. Martins, 2015, PloS one.

Exploring the binding pocket for pyridopyrimidine ligands at the CCK1 receptor by molecular docking

M. Martín-Martínez, B. Maigret, R. González-Muñiz, 2008, Journal of molecular modeling.

A computer modeling postulated mechanism for angiotensin II receptor activation

H A Scheraga, H. Scheraga, B. Maigret, 1995, Journal of protein chemistry.

Constitutive activation of the human bradykinin B2 receptor induced by mutations in transmembrane helices III and VI.

B. Maigret, C. Koch, J. Marie, 1999, Molecular pharmacology.

Evidence for a Direct Interaction between the Penultimate Aspartic Acid of Cholecystokinin and Histidine 207, Located in the Second Extracellular Loop of the Cholecystokinin B Receptor*

B. Maigret, N. Vaysse, S. Silvente-Poirot, 1999, The Journal of Biological Chemistry.

Mutation of Asn111 in the Third Transmembrane Domain of the AT1A Angiotensin II Receptor Induces Its Constitutive Activation*

B. Maigret, J. Marie, J. Bonnafous, 1997, The Journal of Biological Chemistry.

Identification of Two Amino Acids of the Human Cholecystokinin-A Receptor That Interact with the N-terminal Moiety of Cholecystokinin*

B. Maigret, N. Vaysse, L. Moroder, 1997, The Journal of Biological Chemistry.

Structural and conformational features determining selective signal transduction in the beta 3-adrenergic receptor.

A. Strosberg, B. Maigret, L. Camoin, 1993, Molecular pharmacology.

In receptors coupled to GTP-binding proteins, ligand binding and G-protein activation is a multistep dynamic process.

A. Strosberg, B. Maigret, L. Camoin, 1993, Drug design and discovery.

Repurposing approach identifies new treatment options for invasive fungal disease.

B. Maigret, É. S. Kioshima, T. Svidzinski, 2019, Bioorganic chemistry.

Molecular modelling of the ORL1 receptor and its complex with nociceptin.

C M Topham, G. Poda, B. Maigret, 1998, Protein engineering.

Design and synthesis of specific probes for human 5-HT4 receptor dimerization studies.

B. Maigret, F. Lezoualc’h, R. Fischmeister, 2005, Journal of medicinal chemistry.

Exploring c‐Met kinase flexibility by sampling and clustering its conformational space

Vishwesh Venkatraman, David W Ritchie, Bernard Maigret, 2012, Proteins.

Large-Scale Virtual Screening Against the MET Kinase Domain Identifies a New Putative Inhibitor Type

A. Furlan, B. Maigret, E. Bresso, 2020, Molecules.

Self assembly of peptides near or within membranes using coarse grained MD simulations

B. Maigret, M. Tarek, W. Treptow, 2009 .

Molecular simulations using spherical harmonics

W. Cai, X. Shao, B. Maigret, 2010 .

Searching for Novel Targets to Control Wheat Head Blight Disease—I-Protein Identification, 3D Modeling and Virtual Screening

K. Hammond-Kosack, R. Togawa, B. Maigret, 2016 .

Computational Strategy for Minimizing Mycotoxins in Cereal Crops: Assessment of the Biological Activity of Compounds Resulting from Virtual Screening

B. Maigret, N. Martins, E. Bresso, 2022, Molecules.

Structure of cholecystokinin receptor binding sites and mechanism of activation/inactivation by agonists/antagonists.

B. Maigret, L. Pradayrol, S. Silvente-Poirot, 2002, Pharmacology & toxicology.

The Biologically Crucial C Terminus of Cholecystokinin and the Non-peptide Agonist SR-146,131 Share a Common Binding Site in the Human CCK1 Receptor

B. Maigret, L. Pradayrol, S. Silvente-Poirot, 2002, The Journal of Biological Chemistry.

Arginine 197 of the cholecystokinin‐A receptor binding site interacts with the sulfate of the peptide agonist cholecystokinin

B. Maigret, N. Vaysse, S. Silvente-Poirot, 2008, Protein science : a publication of the Protein Society.

Arginine 336 and Asparagine 333 of the Human Cholecystokinin-A Receptor Binding Site Interact with the Penultimate Aspartic Acid and the C-terminal Amide of Cholecystokinin*

B. Maigret, N. Vaysse, Jean Martinez, 1999, The Journal of Biological Chemistry.

Characterization of the major histocompatibility complex class II binding site on LAG-3 protein.

B. Maigret, M. Dréano, R. Mastrangeli, 1997, Proceedings of the National Academy of Sciences of the United States of America.

Studies of the conformational behaviour and preferential interactions with opiate receptors of the cis and trans forms of [Dmet2,pro5]enkephalin and [Dmet2,pro5]enkephalinamide by 1H and 13C NMR, theoretical calculations and 13C relaxation measurements.

B. Roques, B. Maigret, S. Bajusz, 2005, European journal of biochemistry.

Homology Modeling and Site-directed Mutagenesis of Pyroglutamyl Peptidase II

L. Chávez-Gutiérrez, E. Horjales, B. Maigret, 2006, Journal of Biological Chemistry.

Singular Interface Dynamics of the SARS-CoV-2 Delta Variant Explained with Contact Perturbation Analysis

Isaure Chauvot de Beauchêne, L. Vuillon, B. Maigret, 2022, J. Chem. Inf. Model..

Mutation of Asp100 in the second transmembrane domain of the cholecystokinin B receptor increases antagonist binding and reduces signal transduction.

B. Roques, B. Maigret, N. Goudreau, 1995, Molecular pharmacology.

A proposed 3D structure for crotamine based on homology building, molecular simulations and circular dichroism.

B. Maigret, N. Martins, C. Diniz, 2002, Journal of molecular graphics & modelling.

A non-empirical study of hydrogen bonding in the dimer of formamide

M. Dreyfus, B. Maigret, A. Pullman, 1970 .

Differences in the conformational behaviour of the potent and selective, Tyr-D.Thr-Gly-Phe-Leu-Thr(OtBu) and of the inactive Tyr-D.Thr(OtBu)-Gly-Phe-Leu-Thr δ-opioid ligands evidenced by 1H NMR

B. Roques, B. Maigret, G. Gacel, 1988 .

Amino acids of the third transmembrane domain of the AT1A angiotensin II receptor are involved in the differential recognition of peptide and nonpeptide ligands.

B. Maigret, J. Marie, J. Bonnafous, 1995, Biochemical and biophysical research communications.

Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase—a potential target to reduce Fusarium head blight disease

K. Hammond-Kosack, B. Maigret, M. Urbán, 2016, Journal of Molecular Modeling.

Rhodopsin crystal: new template yielding realistic models of G-protein-coupled receptors?

Bernard Maigret, B. Maigret, L. Pradayrol, 2003, Trends in pharmacological sciences.

Structural requirements for specific recognition of mu or delta opiate receptors.

B. Roques, B. Maigret, S. Premilat, 1981, Molecular pharmacology.

Molecular Dynamics Simulation of Li+BF4- in Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate Solvents

B. Maigret, C. Millot, J. Soetens, 1998 .

Molecular rules for chemo- and regio-selectivity of Candida antarctica lipase B in peptide acylation reactions

S. Delaunay, B. Maigret, I. Chevalot, 2014 .

Combination of molecular modeling, site-directed mutagenesis, and SAR studies to delineate the binding site of pyridopyrimidine antagonists on the human CCK1 receptor.

M. Martín-Martínez, B. Maigret, M. García-López, 2005, Journal of medicinal chemistry.

Selection of potential anti-adhesion drugs by in silico approaches targeted to ALS3 from Candida albicans

B. Maigret, M. Felipe, A. K. R. Abadio, 2019, Biotechnology Letters.

Identification and Characterization of E339-3D6, the First Nonpeptidic Apelin Receptor Agonist XAVIER ITURRIOZ

J. Galzi, B. Maigret, R. Gerbier, 2010 .

Two New 1,3,4-Oxadiazoles With Effective Antifungal Activity Against Candida albicans

B. Maigret, M. Felipe, É. S. Kioshima, 2019, Front. Microbiol..

Replacement of His23 by Cys in a zinc finger of HIV‐1 NCp7 led to a change in 1H NMR‐derived 3D structure and to a loss of biological activity

B. Roques, B. Maigret, N. Morellet, 1993, FEBS letters.

Computational analysis of conformational behavior of cholecystokinin fragments. I-CCK4, CCK5, CCK6 and CCK7 molecules.

B. Roques, B. Maigret, M. Fournié-Zaluski, 2009, International journal of peptide and protein research.

Identification of new aminoacid amides containing the imidazo[2,1-b]benzothiazol-2-ylphenyl moiety as inhibitors of tumorigenesis by oncogenic Met signaling.

A. Furlan, C. Tintori, M. Botta, 2012, European journal of medicinal chemistry.

Combining pharmacophore search, automated docking, and molecular dynamics simulations as a novel strategy for flexible docking. Proof of concept: docking of arginine-glycine-aspartic acid-like compounds into the alphavbeta3 binding site.

Nicolas Moitessier, Bernard Maigret, N. Moitessier, 2004, Journal of medicinal chemistry.

Four- and Five-Coordinate Oxovanadium(V) Alkoxides: Do Steric Effects or Electronic Properties Dictate the Geometry?

B. Maigret, D. Crans, J. Kempf, 1996, Inorganic chemistry.

Contribution of molecular modeling and site-directed mutagenesis to the identification of a new residue, glutamate 215, involved in the exopeptidase specificity of aminopeptidase A.

B. Maigret, C. Llorens-Cortes, X. Iturrioz, 2003, Biochemistry.

Carbohydrate-based peptidomimetics targeting neuropilin-1: Synthesis, molecular docking study and in vitro biological activities.

B. Maigret, M. Barberi-Heyob, C. Didierjean, 2016, Bioorganic & medicinal chemistry.

Synthesis of carbohydrate-based peptidomimetics as potential selective fibrinogen receptor antagonists

N. Moitessier, B. Maigret, H. Minoux, 1998, Letters in Peptide Science.

Design, synthesis and preliminary biological evaluation of a focused combinatorial library of stereodiverse carbohydrate-scaffold-based peptidomimetics.

J. Thiery, N. Moitessier, B. Maigret, 2001, Bioorganic & medicinal chemistry.

Involvement of arginine 878 together with Ca2+ in mouse aminopeptidase A substrate specificity for N-terminal acidic amino-acid residues

B. Maigret, C. Llorens-Cortes, X. Iturrioz, 2017, PloS one.

1 ASP-218 PARTICIPATES WITH ASP-213 TO BIND A Ca 2 + ATOM INTO THE S 1 SUBSITE OF AMINOPEPTIDASE A : A KEY ELEMENT FOR SUBSTRATE SPECIFICTY

B. Roques, B. Maigret, C. Llorens-Cortes, 2017 .

Identification of Threonine 348 as a Residue Involved in Aminopeptidase A Substrate Specificity*

B. Maigret, C. Llorens-Cortes, X. Iturrioz, 2009, Journal of Biological Chemistry.

Asp218 participates with Asp213 to bind a Ca2+ atom into the S1 subsite of aminopeptidase A: a key element for substrate specificity.

B. Roques, B. Maigret, C. Llorens-Cortes, 2008, The Biochemical journal.

Contribution of Molecular Modeling and Site-directed Mutagenesis to the Identification of Two Structural Residues, Arg-220 and Asp-227, in Aminopeptidase A*

B. Maigret, C. Llorens-Cortes, X. Iturrioz, 2002, The Journal of Biological Chemistry.

Structural analysis of the KGD sequence loop of barbourin, an αIIbβ3-specific disintegrin

Christophe Chipot, David Brown, Bernard Maigret, 2000, J. Comput. Aided Mol. Des..

Molecular Dynamics‐Based Models Explain the Unexpected Diastereoselectivity of the Sharpless Asymmetric Dihydroxylation of Allyl D‐Xylosides

Nicolas Moitessier, Bernard Maigret, N. Moitessier, 2000 .

Early events in the folding of an amphipathic peptide: A multinanosecond molecular dynamics study

A. Pohorille, C. Chipot, B. Maigret, 1999, Proteins.

A Multi-Nanosecond Molecular Dynamics Study

Christophe Chipot, Andrew Pohorille, Bernard Maigret, 1999 .

Conformations of angiotensin II and enkephalin related to N.M.R.

B. Maigret, S. Premilat, 1979, Biochemical and biophysical research communications.

Proposals for the angiotensin II receptor-bound conformation by comparative computer modeling of AII and cyclic analogs.

H. Scheraga, B. Maigret, M. Joseph, 2009, International journal of peptide and protein research.

Molecular orbital calculations on the conformation of polypeptides and proteins. V. Conformational energy maps and stereochemical rotational states of aliphatic residues

D. Pérahia, B. Maigret, B. Pullman, 1971, Biopolymers.

Molecular docking of α-cyclodextrin inclusion complexes by genetic algorithm and empirical binding free energy function

W. Cai, X. Shao, Q. Guo, 2001 .

Molecular Dynamics Potential of Mean Force Calculations: A Study of the Toluene−Ammonium π-Cation Interactions

Peter A. Kollman, Christophe Chipot, David A. Pearlman, 1996 .

Discovering new inhibitors of bacterial glucosamine-6P synthase (GlmS) by docking simulations.

B. Maigret, P. Durand, N. Floquet, 2007, Bioorganic & medicinal chemistry letters.

51V magic-angle-spinning NMR and electric field gradient calculations in V2O5 and gamma-LiV2O5 crystals.

B. Maigret, C. Marichal, J. Hirschinger, 1997, Solid state nuclear magnetic resonance.

Experimental and theoretical investigations on the folding modes of depsipeptide molecules

A. Aubry, B. Maigret, J. Neel, 1977, Biopolymers.

Coupled motions between pore and voltage-sensor domains: a model for Shaker B, a voltage-gated potassium channel.

C. Chipot, B. Maigret, M. Tarek, 2004, Biophysical journal.

Antifungal activity of two oxadiazole compounds for the paracoccidioidomycosis treatment

B. Maigret, M. Felipe, É. S. Kioshima, 2019, PLoS neglected tropical diseases.

Molecular, functional and structural properties of the prolyl oligopeptidase of Trypanosoma cruzi (POP Tc80), which is required for parasite entry into mammalian cells.

B. Maigret, J. F. da Silveira, N. Martins, 2005, The Biochemical journal.

Computer modelling of new pseudopeptide CCK2 agonists

B. Maigret, A. Cartier, C. Garbay, 2002 .

Replacement of glycine with dicarbonyl and related moieties in analogues of the C-terminal pentapeptide of cholecystokinin: CCK(2) agonists displaying a novel binding mode.

B. Maigret, H. Meudal, C. Garbay, 2000, Journal of medicinal chemistry.

His381 of the rat CCKB receptor is essential for CCKB versus CCKA receptor antagonist selectivity.

B. Roques, B. Maigret, N. Goudreau, 1996, European journal of pharmacology.

Modeling enzyme–inhibitor interactions in serine proteases

Maria J. Ramos, Nathalie Reuter, Bernard Maigret, 1999 .

Conformational analysis of cholecystokinin CCK26-33 and related fragments by 1H NMR spectroscopy, fluorescence-transfer measurements, and calculations.

B. Roques, B. Maigret, G. Gacel, 1986, Biochemistry.

Delta opioid receptor selectivity induced by conformational constraints in linear enkephalin-related peptides: 1H 400-MHz NMR study and theoretical calculations.

B. Roques, B. Maigret, G. Gacel, 1989, Biochemistry.

Determination of the structure of the nucleocapsid protein NCp7 from the human immunodeficiency virus type 1 by 1H NMR.

N. Jullian, B. Roques, B. Maigret, 1992, The EMBO journal.

A molecular modelling study to rationalize the regioselectivity in acylation of flavonoid glycosides catalyzed by Candida antarctica lipase B

M. Ghoul, B. Maigret, J. Engasser, 2009 .

Identification and pharmacological properties of E339–3D6, the first nonpeptidic apelin receptor agonist

J. Galzi, B. Maigret, R. Gerbier, 2010, FASEB journal : official publication of the Federation of American Societies for Experimental Biology.

GPCRs from fusarium graminearum detection, modeling and virtual screening - the search for new routes to control head blight disease

Emmanuel Bresso, Kim E. Hammond-Kosack, Roberto C. Togawa, 2016, BMC Bioinformatics.

A new class of peptides from wasp venom: a pathway to antiepileptic/neuroprotective drugs

B. Maigret, N. Lopes, Mauricio Homem-de-Mello, 2023, Brain communications.

Proposals for conformation of enkephalins related to opiate mu-pharmacophore.

B. Roques, B. Maigret, S. Premilat, 1981, Biochemical and biophysical research communications.

Analysis of c‐Met Kinase Domain Complexes: A New Specific Catalytic Site Receptor Model for Defining Binding Modes of ATP‐Competitive Ligands

Bernard Maigret, Vincent Leroux, Yasmine Asses, 2009, Chemical biology & drug design.

Prediction of homoprotein and heteroprotein complexes by protein docking and template‐based modeling: A CASP‐CAPRI experiment

Daisuke Kihara, Keehyoung Joo, Daisuke Kuroda, 2016, Proteins.

Blind prediction of homo‐ and hetero‐protein complexes: The CASP13‐CAPRI experiment

Elodie Laine, Alessandra Carbone, Adam Liwo, 2019, Proteins.

Models for the conformational behaviour of angiotensin-II in acidic aqueous solutions.

B. Maigret, S. Premilat, B Maigret, 1983, Biochemical and biophysical research communications.

A new all-atom force field for crystalline cellulose I

B. Maigret, S. Neyertz, David Brown, 2000 .

New structural insights into the apelin receptor: identification of key residues for apelin binding

B. Maigret, R. Gerbier, C. Llorens-Cortes, 2015, FASEB journal : official publication of the Federation of American Societies for Experimental Biology.

Computational simulations of the conformational behaviour of the adhesive proteins RGDS fragment

Bernard Maigret, M. Cotrait, M. Kreissler, 1992, J. Comput. Aided Mol. Des..

Met-195 of the Cholecystokinin-A Receptor Interacts with the Sulfated Tyrosine of Cholecystokinin and Is Crucial for Receptor Transition to High Affinity State*

B. Maigret, N. Vaysse, S. Silvente-Poirot, 1998, The Journal of Biological Chemistry.

Molecular Mechanism Underlying Partial and Full Agonism Mediated by the Human Cholecystokinin-1 Receptor*

B. Maigret, L. Pradayrol, C. Seva, 2005, Journal of Biological Chemistry.

Modeled structure of a G-protein-coupled receptor: the cholecystokinin-1 receptor.

Luis Moroder, Bernard Maigret, B. Maigret, 2005, Journal of medicinal chemistry.

Three-dimensional 1H NMR structure of the nucleocapsid protein NCp10 of Moloney murine leukemia virus

N. Jullian, B. Roques, B. Maigret, 1994, Journal of biomolecular NMR.

Recent trends and applications in 3D virtual screening.

Lazaros Mavridis, David W Ritchie, Violeta I. Pérez-Nueno, 2012, Combinatorial chemistry & high throughput screening.

Molecular orbital calculations on the conformation of polypeptides and proteins

D. Pérahia, B. Maigret, B. Pullman, 1970 .

Insights into the binding and activation sites of the receptors for cholecystokinin and gastrin

B. Maigret, E. Marco, I. Tikhonova, 2008, Regulatory Peptides.

Partial Agonism, Neutral Antagonism, and Inverse Agonism at the Human Wild-Type and Constitutively Active Cholecystokinin-2 Receptors

Bernard Maigret, Irina G Tikhonova, B. Maigret, 2006, Molecular Pharmacology.

Evidence That Interspecies Polymorphism in the Human and Rat Cholecystokinin Receptor-2 Affects Structure of the Binding Site for the Endogenous Agonist Cholecystokinin*

Bernard Maigret, Irina G Tikhonova, B. Maigret, 2005, Journal of Biological Chemistry.

Ammonia channeling in bacterial glucosamine‐6‐phosphate synthase (Glms): Molecular dynamics simulations and kinetic studies of protein mutants

Bernard Maigret, Nicolas Floquet, Bernard Badet, 2007, FEBS letters.

Induced fit in liver X receptor beta: A molecular dynamics‐based investigation

Bernard Maigret, Michel Souchet, B. Maigret, 2008, Proteins.

Comparison of explicit and implicit treatments of solvation: Application to angiotensin II

H. Scheraga, B. Maigret, S. Premilat, 1997 .

Characterization of a relaxase belonging to the MOBT family, a widespread family in Firmicutes mediating the transfer of ICEs

D. Ritchie, B. Maigret, M. Devignes, 2019, Mobile DNA.

Synthesis and structural study of a fully protected α-C-galactosyl model dipeptide

B. Maigret, C. Grison, F. Coutrot, 2001, Letters in Peptide Science.

Computer simulation of the conformational behaviour of angiotensinogen (6–13) renin substrate

Bernard Maigret, M. Benkoulouche, M. Cotrait, 1992, J. Comput. Aided Mol. Des..

Hydration of peptides. II. Determination of the preferred sites of interactions of a cyclic dipeptide with water.

B. Maigret, S. Premilat, M. Ptak, 1980, Journal of theoretical biology.

Molecular dynamics and circular dichroism studies of human and rat C-peptides.

B. Maigret, M. Juliano, A. Maia, 2006, Journal of molecular graphics & modelling.

Elucidation of a common structure of selective fibrinogen receptor antagonists

N Moitessier, B. Maigret, H. Minoux, 1998, Journal of computer-aided molecular design.

Influence of environment on proton‐transfer mechanisms in model triads from theoretical calculations

D. Rinaldi, B. Maigret, M. Ruiz‐López, 1998 .

A Quantum Chemical Approach to Reactions in Biomolecules

J. Rivail, N. Reuter, B. Maigret, 1997 .

Molecular orbital calculations on the conformation of polypeptides and proteins. I. Preliminary investigations and simple dipeptides.

M. Dreyfus, B. Maigret, B. Pullman, 1970, Journal of theoretical biology.

MOL3D, a modular and interactive program for molecular modeling and conformational analysis: I—basic modules

D. Pattou, B. Maigret, B. Maigret, 1988 .

Benzene Dimer: A Good Model for π−π Interactions in Proteins? A Comparison between the Benzene and the Toluene Dimers in the Gas Phase and in an Aqueous Solution

Peter A. Kollman, Christophe Chipot, Bernard Maigret, 1996 .

Theoretical study of arginine-carboxylate interactions

Wely B. Floriano, N. Reuter, B. Maigret, 1999 .

Molecular Dynamics Free Energy Perturbation Calculations: Influence of Nonbonded Parameters on the Free Energy of Hydration of Charged and Neutral Species

P. Kollman, C. Chipot, B. Maigret, 1994 .

Chiral recognition study for the inclusion complexes of amino acids with α-cyclodextrin using a fast annealing evolutionary algorithm

Xueguang Shao, Wensheng Cai, Bernard Maigret, 2001 .

Effect of Polarizability on the Potential of Mean Force of Two Cations. The Guanidinium−Guanidinium Ion Pair in Water

C. Chipot, J. Ángyán, G. Jansen, 1997 .

Molecular-evaluated and explainable drug repurposing for COVID-19 using ensemble knowledge graph embedding

B. Maigret, M. Devignes, Malika Smaïl-Tabbone, 2023, Scientific Reports.

Identification of novel Trypanosoma cruzi prolyl oligopeptidase inhibitors by structure-based virtual screening

Vincent Leroux, Bernard Maigret, Philippe Grellier, 2016, Journal of Computer-Aided Molecular Design.

Structural Modelling of Vanadium Pentoxide

C. Catlow, B. Maigret, A. Dietrich, 1993 .

Molecular orbital calculations on the folding of cyclic dipeptides with aromatic and aliphatic side chains.

B. Maigret, B. Pullman, J. Caillet, 1971, Biopolymers.

Role of the Sortase A in the Release of Cell-Wall Proteinase PrtS in the Growth Medium of Streptococcus thermophilus 4F44

L. Miclo, B. Maigret, E. Roux, 2021, Microorganisms.

Computer simulation of the conformational behavior of cholecystokinin fragments: Conformational families of sulfated CCK8

M. Pesquer, Bernard-Pierre Roques, Bernard Maigret, 1989, J. Comput. Aided Mol. Des..

Large-scale molecular dynamics of a G protein-coupled receptor, the human 5-HT4 serotonin receptor, in a lipid bilayer

C. Chipot, B. Maigret, M. Tarek, 2007 .

Molecular orbital calculations on the conformation of polypeptides and proteins. IV. The conformation of the prolyl and hydroxyprolyl residues.

D. Pérahia, B. Maigret, B. Pullman, 1970, Journal of theoretical biology.

Tyr292 in the seventh transmembrane domain of the AT1A angiotensin II receptor is essential for its coupling to phospholipase C.

B. Maigret, J. Marie, J. Bonnafous, 1994, The Journal of biological chemistry.

Quantum mechanical computations on very large molecular systems: The local self‐consistent field method

György G. Ferenczy, Jean-Louis Rivail, Daniel Rinaldi, 1994, J. Comput. Chem..

Modelling the active site of glyceraldehyde-3 phosphate dehydrogenase with the LSCF formalism

B. Maigret, G. Branlant, S. Rahuel-Clermont, 1999 .

Comparison of Three Preprocessing Filters Efficiency in Virtual Screening: Identification of New Putative LXRβ Regulators As a Test Case

Marie-Dominique Devignes, Malika Smaïl-Tabbone, Leo Ghemtio, 2010, J. Chem. Inf. Model..

Molecular dynamics simulation and x-ray diffraction studies of ethylene carbonate, propylene carbonate and dimethyl carbonate in liquid phase

B. Maigret, C. Millot, J. Soetens, 2001 .

Program for the visualization of inorganic crystals.

A Dietrich, B Maigret, B. Maigret, 1991, Journal of molecular graphics.

PGY repeats and N-glycans govern the trafficking of paranodin and its selective association with contactin and neurofascin-155.

J. Girault, B. Maigret, Carine Bonnon, 2006, Molecular biology of the cell.

Statistical molecular models for angiotensin II and enkephalin related to NMR coupling constants

S. Premilat, B. Maigret, S. Premilat, 1980 .

Effects of long range interactions on the conformational statistics of short polypeptide chains generated by a Monte Carlo method

B. Maigret, S. Premilat, 1977 .

Probing a model of a GPCR/ligand complex in an explicit membrane environment: the human cholecystokinin-1 receptor.

Christophe Chipot, Jérôme Hénin, Bernard Maigret, 2006, Biophysical journal.

Structural insight into the catalytic mechanism and inhibitor binding of aminopeptidase A.

B. Roques, B. Maigret, C. Llorens-Cortes, 2020, The Biochemical journal.

New Binding Site Conformations of the Dengue Virus NS3 Protease Accessed by Molecular Dynamics Simulation

B. Maigret, B. Ribeiro, J. Santana, 2013, PloS one.

Molecular orbital calculations on the conformation of polypeptides and proteins. VII. Refined calculations on the alanyl residue.

D. Pérahia, B. Maigret, B. Pullman, 1971, Journal of theoretical biology.

A domain decomposition parallel processing algorithm for molecular dynamics simulations of systems of arbitrary connectivity.

David Brown, Bernard Maigret, Hervé Minoux, 1997 .

Hydration of peptides. I. Calculation of accessible surface areas for several conformations of a cyclic dipeptide.

B. Maigret, S. Premilat, M. Ptak, 1980, Journal of theoretical biology.

Identification of new putative inhibitors of Mycobacterium tuberculosis 3-dehydroshikimate dehydratase from a combination of ligand- and structure-based and deep learning in silico approaches

B. Maigret, F. Seixas, R. F. Cardoso, 2022, Journal of biomolecular structure & dynamics.

Prediction of G Protein Coupled Receptors from Plant Genomes

R. Togawa, B. Maigret, P. Grynberg, 2016 .

MetaMol: high-quality visualization of molecular skin surface.

Matthieu Chavent, Bruno Levy, Bernard Maigret, 2008, Journal of molecular graphics & modelling.

Conformation of amino acid side-chains in proteins.

M. Levitt, J. Janin, S. Wodak, 1978, Journal of molecular biology.

Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008

Charles L. Brooks, Adrian W. R. Serohijos, John Moult, 2009, Nature Reviews Drug Discovery.

HIV-1 nucleocapsid protein NCp7: 1H NMR structure and biological properties

N. Jullian, B. Roques, B. Maigret, 1993 .

Multiple sequence alignment in HTML: colored, possibly hyperlinked, compact representations.

F Campagne, B Maigret, F. Campagne, 1998, Journal of molecular graphics & modelling.

A new Met inhibitory-scaffold identified by a focused forward chemical biological screen.

Bernard Maigret, Vincent Leroux, Jean-Louis Kraus, 2008, Biochemical and biophysical research communications.

Molecular orbital calculations on the conformation of polypeptides and proteins

D. Pérahia, B. Maigret, B. Pullman, 1970 .

Molecular orbital calculations on the conformation of polypeptides and proteins

B. Maigret, B. Pullman, 1974 .

Molecular orbital calculations on the conformation of polypeptides and proteins. I. Preliminary investigations and simple dipeptides.

M. Dreyfus, B. Maigret, B. Pullman, 1970, Journal of theoretical biology.

New insights into the human 5‐HT4 receptor binding site: exploration of a hydrophobic pocket

Frank Lezoualc'h, Rodolphe Fischmeister, Bernard Maigret, 2004, British journal of pharmacology.

Characterization of a relaxase belonging to the MOBT family, a widespread family in Firmicutes mediating the transfer of ICEs

D. Ritchie, B. Maigret, M. Devignes, 2019, Mobile DNA.

Multiple-step virtual screening using VSM-G: overview and validation of fast geometrical matching enrichment

Jianhua Yao, Matthieu Chavent, Marie-Dominique Devignes, 2008, Journal of molecular modeling.

Conformational analysis of amphotericin B. I, Isolated molecule.

B. Maigret, H. Rinnert, 1981, Biochemical and biophysical research communications.

Molecular orbital calculations on the conformation of polypeptides and proteins. VIII. The conformational energy maps and stereochemical rotational slates of the asparaginyl, glutaminyl aspartyl and glutamyl residues

D. Pérahia, B. Maigret, B. Pullman, 1971, Biopolymers.

The structure of a new sea anemone toxin: a molecular modeling study of cangitoxin

B. Maigret, M. V. Sousa, W. Treptow, 2003 .

Computational Chemistry in France: A Historical Survey

J. Rivail, B. Maigret, 2007 .

Collective motions in glucosamine-6-phosphate synthase: influence of ligand binding and role in ammonia channelling and opening of the fructose-6-phosphate binding site.

Bernard Maigret, David Perahia, Nicolas Floquet, 2009, Journal of molecular biology.

Identification of new aminoacid amides containing the imidazo[2,1-b]benzothiazol-2-ylphenyl moiety as inhibitors of tumorigenesis by oncogenic Met signaling.

A. Furlan, C. Tintori, M. Botta, 2012, European journal of medicinal chemistry.

Modeling amino acid side chains. 2. Determination of point charges from electrostatic properties: toward transferable point charge models

Christophe Chipot, Harold A. Scheraga, János G. Ángyán, 1993 .

Modeling amino acid side chains. 1. Determination of net atomic charges from ab initio self-consistent-field molecular electrostatic properties

Christophe Chipot, Harold A. Scheraga, Bernard Maigret, 1992 .

Ab Initio Study of 4(5)-Methylimidazole in Aqueous Solution

B. Maigret, M. Ruiz‐López, G.-S. Li, 1997 .

New determinations and simplified representations of macromolecular surfaces.

B Maigret, G Perrot, B. Maigret, 1990, Journal of molecular graphics.