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
10702015
Combined quantum mechanical/molecular mechanical methodologies applied to biomolecular systems
G Monard, KM Merz
Accounts of Chemical Research 32 (10), 904-911, 1999
3801999
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
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
911998
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
832009
AMBER 2015; University of California: San Francisco, CA, 2015
DA Case, JT Berryman, RM Betz, DS Cerutti, TE Cheatham III, TA Darden, ...
There is no corresponding record for this reference.[Google Scholar], 2015
752015
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
732004
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
702005
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
622003
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
582006
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
492008
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
452014
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
422008
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
Theoretical study of indole polymerization
H Talbi, G Monard, M Loos, D Billaud
Journal of Molecular Structure: THEOCHEM 434 (1-3), 129-134, 1998
411998
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
351999
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
342006
AMBER; University of California: San Francisco, CA, 2015
DA Case, J Berryman, R Betz, D Cerutti, T Cheatham, T Darden, R Duke, ...
There is no corresponding record for this reference.[Google Scholar], 0
30
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
272011
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Articles 1–20