Gerald Monard
Gerald Monard
Verified email at univ-lorraine.fr - Homepage
TitleCited byYear
AMBER 2015
DA Case, JT Berryman, RM Betz, DS Cerutti, TE Cheatham Iii, TA Darden, ...
University of California, San Francisco, 2015
7312015
Combined quantum mechanical/molecular mechanical methodologies applied to biomolecular systems
G Monard, KM Merz
Accounts of chemical research 32 (10), 904-911, 1999
3671999
Hybrid classical quantum force field for modeling very large molecules
G Monard, M Loos, V Théry, K Baka, JL Rivail
International journal of quantum chemistry 58 (2), 153-159, 1996
1811996
AMBER 2015; University of California: San Francisco, 2015
DA Case, JT Berryman, RM Betz, DS Cerutti, TE Cheatham III, TA Darden, ...
There is no corresponding record for this reference, 2015
1382015
Modeling of peptide hydrolysis by thermolysin. A semiempirical and QM/MM study
S Antonczak, G Monard, MF Ruiz-López, JL Rivail
Journal of the American Chemical Society 120 (34), 8825-8833, 1998
891998
Deamidation of asparagine residues: Direct hydrolysis versus succinimide-mediated deamidation mechanisms
S Catak, G Monard, V Aviyente, MF Ruiz-López
The Journal of Physical Chemistry A 113 (6), 1111-1120, 2009
722009
Complexed and ligand-free high-resolution structures of urate oxidase (Uox) from Aspergillus flavus: a reassignment of the active-site binding mode
P Retailleau, N Colloc'h, D Vivarčs, F Bonnete, B Castro, M El Hajji, ...
Acta Crystallographica Section D: Biological Crystallography 60 (3), 453-462, 2004
722004
Simulation of liquid water using semiempirical hamiltonians and the divide and conquer approach
G Monard, MI Bernal-Uruchurtu, A Van Der Vaart, KM Merz, ...
The Journal of Physical Chemistry A 109 (15), 3425-3432, 2005
712005
Determination of enzymatic reaction pathways using QM/MM methods
G Monard, X Prat‐Resina, A González‐Lafont, JM Lluch
International journal of quantum chemistry 93 (3), 229-244, 2003
612003
Reaction mechanism of deamidation of asparaginyl residues in peptides: Effect of solvent molecules
S Catak, G Monard, V Aviyente, MF Ruiz-Lopez
The Journal of Physical Chemistry A 110 (27), 8354-8365, 2006
552006
Oxygen pressurized X-ray crystallography: probing the dioxygen binding site in cofactorless urate oxidase and implications for its catalytic mechanism
N Colloc’h, L Gabison, G Monard, M Altarsha, M Chiadmi, G Marassio, ...
Biophysical journal 95 (5), 2415-2422, 2008
482008
Computational study on nonenzymatic peptide bond cleavage at asparagine and aspartic acid
S Catak, G Monard, V Aviyente, MF Ruiz-López
The Journal of Physical Chemistry A 112 (37), 8752-8761, 2008
412008
Insights in the peptide hydrolysis mechanism by thermolysin: a theoretical QM/MM study
S Antonczak, G Monard, M Ruiz-López, JL Rivail
Molecular modeling annual 6 (7-8), 527-538, 2000
412000
Rationalization of the p K a Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid p K a’s
I Ugur, A Marion, S Parant, JH Jensen, G Monard
Journal of chemical information and modeling 54 (8), 2200-2213, 2014
392014
Theoretical investigation of the monomer reactivity in polyindole derivatives
H Talbi, G Monard, M Loos, D Billaud
Synthetic metals 101 (1-3), 115-116, 1999
371999
Theoretical study of indole polymerization
H Talbi, G Monard, M Loos, D Billaud
Journal of Molecular Structure: THEOCHEM 434 (1-3), 129-134, 1998
371998
Theoretical study of the reduction mechanism of sulfoxides by thiols
B Balta, G Monard, MF Ruiz-Lopez, M Antoine, A Gand, S Boschi-Muller, ...
The Journal of Physical Chemistry A 110 (24), 7628-7636, 2006
352006
Linear scaling algorithm for the coordinate transformation problem of molecular geometry optimization
K Németh, O Coulaud, G Monard, JG Ángyán
The Journal of Chemical Physics 113 (14), 5598-5603, 2000
292000
Importance of polarization and charge transfer effects to model the infrared spectra of peptides in solution
F Ingrosso, G Monard, M Hamdi Farag, A Bastida, MF Ruiz-López
Journal of chemical theory and computation 7 (6), 1840-1849, 2011
252011
An approach based on Density Functional Theory (DFT) calculations to assess the Candida antarctica lipase B selectivity in rutin, isoquercitrin and quercetin acetylation
EB De Oliveira, C Humeau, ER Maia, L Chebil, E Ronat, G Monard, ...
Journal of Molecular Catalysis B: Enzymatic 66 (3-4), 325-331, 2010
212010
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