Author

Gérald Monard

Observed names: G. Monard, Gerald Monard, Gï¿½rald Monard, G�rald Monard, Monard, G., Monard, Gerald, Monard, Gérald

Institutions: Centre National de la Recherche Scientifique, Laboratoire de Physique et Chimie Théoriques, Université de Lorraine

Observed institutions: Centre National de la Recherche Scientifique, Pennsylvania State University, Harvard University, Laboratoire Lorrain de Recherche en Informatique et ses Applications, Ingénierie Moléculaire, Cellulaire et Physiopathologie, Laboratoire de Physique et Chimie Théoriques, Université Henri Poincaré, Boğaziçi University, Universidad Autónoma del Estado de Morelos, Université de Lorraine

ORCID: 0000-0002-3378-3481

Observed ORCID: 0000-0002-3378-3481

OpenAlex ID: A5073776196

Amber 2015, University of California, San Francisco

2015 · Case, David A., Betz, Robin M., et al. · 369

Combined Quantum Mechanical/Molecular Mechanical Methodologies Applied to Biomolecular Systems

1999 · Gérald Monard, Kenneth M. Merz · Accounts of Chemical Research · 336

Amber 2021: Reference Manual

2021 · David A. Case, Hasan Metin Aktulga, et al. · Open Repository and Bibliography (University of Luxembourg) · 162

Hybrid classical quantum force field for modeling very large molecules

1996 · G�rald Monard, Michel Loos, et al. · International Journal of Quantum Chemistry · 143

Deamidation of Asparagine Residues: Direct Hydrolysis versus Succinimide-Mediated Deamidation Mechanisms

2009 · Saron Catak, Gérald Monard, et al. · The Journal of Physical Chemistry A · 138

Complexed and ligand-free high-resolution structures of urate oxidase (Uox) fromAspergillus flavus: a reassignment of the active-site binding mode

2004 · Pascal Retailleau, Nathalie Colloc'h, et al. · Acta Crystallographica Section D Biological Crystallography · 103

Insights in the Peptide Hydrolysis Mechanism by Thermolysin: A Theoretical QM/MM study

2000 · Serge Antonczak, G�rald Monard, et al. · Journal of Molecular Modeling · 93

Modeling of Peptide Hydrolysis by Thermolysin. A Semiempirical and QM/MM Study

1998 · Serge Antonczak, Gérald Monard, et al. · Journal of the American Chemical Society · 77

Reaction Mechanism of Deamidation of Asparaginyl Residues in Peptides: Effect of Solvent Molecules

2006 · Saron Catak, Gérald Monard, et al. · The Journal of Physical Chemistry A · 73

Rationalization of the pKaValues of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa’s

2014 · Ilke Ugur, Antoine Marion, et al. · Journal of Chemical Information and Modeling · 69

Oxygen Pressurized X-Ray Crystallography: Probing the Dioxygen Binding Site in Cofactorless Urate Oxidase and Implications for Its Catalytic Mechanism

2008 · Nathalie Colloc’h, Laure Gabison, et al. · Biophysical Journal · 69

Simulation of Liquid Water Using Semiempirical Hamiltonians and the Divide and Conquer Approach

2005 · G. Monard, M. I. Bernal-Uruchurtu, et al. · The Journal of Physical Chemistry A · 64

Computational Study on Nonenzymatic Peptide Bond Cleavage at Asparagine and Aspartic Acid

2008 · Saron Catak, Gérald Monard, et al. · The Journal of Physical Chemistry A · 58

Determination of enzymatic reaction pathways using QM/MM methods

2003 · Gérald Monard, Xavier Prat‐Resina, et al. · International Journal of Quantum Chemistry · 53

Theoretical study of indole polymerization

1998 · H. Talbi, G. Monard, et al. · Journal of Molecular Structure THEOCHEM · 42

Theoretical investigation of the monomer reactivity in polyindole derivatives

1999 · H. Talbi, G. Monard, et al. · Synthetic Metals · 41

Theoretical Study of the Reduction Mechanism of Sulfoxides by Thiols

2006 · B. Balta, G. Monard, et al. · The Journal of Physical Chemistry A · 34

Linear scaling algorithm for the coordinate transformation problem of molecular geometry optimization

2000 · Károly Németh, Olivier Coulaud, et al. · The Journal of Chemical Physics · 29

Using Atomic Charges to Describe the p K a of Carboxylic Acids

2021 · Zeynep Pinar Haslak, Sabrina Zareb, et al. · Journal of Chemical Information and Modeling · 28

Vibrational Energy Relaxation of the Amide I Mode ofN-Methylacetamide in D2O Studied through Born–Oppenheimer Molecular Dynamics

2014 · Marwa H. Farag, Adolfo Bastida, et al. · The Journal of Physical Chemistry B · 28

Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution

2011 · Francesca Ingrosso, Gérald Monard, et al. · Journal of Chemical Theory and Computation · 28

Peptide Binding to β-Cyclodextrins: Structure, Dynamics, Energetics, and Electronic Effects

2011 · Violeta Yeguas, Muhannad Altarsha, et al. · The Journal of Physical Chemistry A · 25

X‐ray, ESR, and quantum mechanics studies unravel a spin well in the cofactor‐less urate oxidase

2011 · Laure Gabison, Claude Chopard, et al. · Proteins Structure Function and Bioinformatics · 24

An approach based on Density Functional Theory (DFT) calculations to assess the Candida antarctica lipase B selectivity in rutin, isoquercitrin and quercetin acetylation

2010 · Eduardo B. De Oliveira, Catherine Humeau, et al. · Journal of Molecular Catalysis B Enzymatic · 24

Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods

2014 · Antoine Marion, Gérald Monard, et al. · The Journal of Chemical Physics · 21

Works count: 79

Citation count: 2,503

H-index: 24

I10-index: 40