Gerald Monard

Affiliations: 
Université de Lorraine 
Area:
Molecular Modeling, Enzyme reactivity
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"Gerald Monard"
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Publications

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Haslak ZP, Zareb S, Dogan I, et al. (2021) Using Atomic Charges to Describe the p of Carboxylic Acids. Journal of Chemical Information and Modeling. 61: 2733-2743
Haslak ZP, Agopcan Cinar S, Sarigul Ozbek S, et al. (2020) Elucidation of the atroposelectivity in the synthesis of axially chiral thiohydantoin derivatives. Organic & Biomolecular Chemistry
Marion A, Gokcan H, Monard G. (2018) SemiEmpirical Born-Oppenheimer Molecular Dynamics (SEBOMD) Within the Amber Biomolecular Package. Journal of Chemical Information and Modeling
Çifci G, Aviyente V, Akten ED, et al. (2017) Assessing protein-ligand binding modes with computational tools: the case of PDE4B. Journal of Computer-Aided Molecular Design
Ugur I, Marion A, Aviyente V, et al. (2015) Why does Asn71 deamidate faster than Asn15 in the enzyme triosephosphate isomerase? Answers from microsecond molecular dynamics simulation and QM/MM free energy calculations. Biochemistry. 54: 1429-39
Farag MH, Ruiz-López MF, Bastida A, et al. (2015) Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme. The Journal of Physical Chemistry. B. 119: 9056-67
Ugur I, Marion A, Parant S, et al. (2014) Rationalization of the pKa values of alcohols and thiols using atomic charge descriptors and its application to the prediction of amino acid pKa's. Journal of Chemical Information and Modeling. 54: 2200-13
Marion A, Monard G, Ruiz-López MF, et al. (2014) Water interactions with hydrophobic groups: assessment and recalibration of semiempirical molecular orbital methods. The Journal of Chemical Physics. 141: 034106
Farag MH, Bastida A, Ruiz-López MF, et al. (2014) Vibrational energy relaxation of the amide I mode of N-methylacetamide in D₂O studied through Born-Oppenheimer molecular dynamics. The Journal of Physical Chemistry. B. 118: 6186-97
Ugur I, Aviyente V, Monard G. (2012) Initiation of the reaction of deamidation in triosephosphate isomerase: investigations by means of molecular dynamics simulations. The Journal of Physical Chemistry. B. 116: 6288-301
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