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Gerald Monard
Gerald Monard
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Amber 2023
DA Case, HM Aktulga, K Belfon, IY Ben-Shalom, JT Berryman, SR Brozell, ...
University of California, San Francisco, 2023
60082023
Combined quantum mechanical/molecular mechanical methodologies applied to biomolecular systems
G Monard, KM Merz
Accounts of chemical research 32 (10), 904-911, 1999
4291999
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
2021996
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
1542009
AmberTools 16
DA Case, RM Betz, W Botello-Smith, DS Cerutti, TE Cheatham III, ...
University of California, San Francisco, 2016
1262016
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 Vivarès, F Bonneté, B Castro, M El Hajji, ...
Acta Crystallographica Section D: Biological Crystallography 60 (3), 453-462, 2004
1262004
AMBER 2018; 2018
DA Case, IY Ben-Shalom, SR Brozell, DS Cerutti, TE Cheatham III, ...
University of California, San Francisco, 2018
1232018
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
1001998
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
892006
Rationalization of the pKa Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa’s
I Ugur, A Marion, S Parant, JH Jensen, G Monard
Journal of chemical information and modeling 54 (8), 2200-2213, 2014
802014
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
782008
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
712008
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
672003
AMBER 2016
RE Duke, TJ Giese, H Gohlke, AW Goetz, N Homeyer, S Izadi, P Janowski, ...
University of California, San Francisco 1 (3), 2016
652016
Theoretical study of indole polymerization
H Talbi, G Monard, M Loos, D Billaud
Journal of Molecular Structure: THEOCHEM 434 (1-3), 129-134, 1998
591998
AMBER 2018
TA Darden, RE Duke, D Ghoreishi, MK Gilson, H Gohlke, AW Goetz, ...
University of California, San Francisco, 2018
522018
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
501999
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, 527-538, 2000
462000
AMBER 16. 2016
DA Case, R Betz, D Cerutti, TE Cheatham, T Darden, RE Duke, T Giese, ...
San Francisco, 2016
412016
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