Monard, Gérald
![Sudoc [ABES], France](/viaf/images/flags/SUDOC.png "Sudoc [ABES], France")
Gérald Monard researcher
VIAF ID: 190793615 ( Personal )
Permalink: http://viaf.org/viaf/190793615
Preferred Forms
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Gérald Monard
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researcher
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Monard, Gérald
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100 1 _
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Monard, Gérald
4xx's: Alternate Name Forms (1)
Works
| Title | Sources |
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| Approches numériques pour évaluer les propriétés de liaison de ligands : le cas du récepteur NMDA |
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| Computational approaches to assess the binding properties of ligands : the case of the NMDA receptor. |
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| Computer simulation of reactions in beta-cyclodextrin molecular reactors: transition state recognition |
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| Deamidation of asparagine residues: direct hydrolysis versus succinimide-mediated deamidation mechanisms. |
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| Digitizing Poly-L-lysine Dendrigrafts: From Experimental Data to Molecular Dynamics Simulations |
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| Etude théorique de la réactivité chimique : des nano-objets au suivi de l'entropie par métadynamique |
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| Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme |
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| Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution |
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| Intrinsic reactivity of uric acid with dioxygen: Towards the elucidation of the catalytic mechanism of urate oxidase. |
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| Investigation of the deamidation reaction in the enzyme triosephosphate isomerase by means of computational chemistry tools. |
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| L'utilisation de l'intelligence de artificielle dans la découverte de nouveaux candidats-médicaments et dans l'imagerie médicale |
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| Modélisation de la reconnaissance et de la catalyse enzymatiques : Développements méthodologiques et détermination du mécanisme des Métionine Sulfoxyde Réductases de classe A |
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| Modélisation moléculaire de la réactivité de GABA-AT : de petits modèles représentatifs à la protéine complète, de la mécanique moléculaire à la chimie quantique, du statique au dynamique |
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| Molecular dynamics simulations of apo, holo, and inactivator bound GABA-at reveal the role of active site residues in PLP dependent enzymes. |
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| Molecular dynamics using a semiempirical quantum force field : development and applications to systems of biological interest. |
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| Molecular modeling of Bcl-xL post-translational modifications and of keteniminium salts. |
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| Molecular modeling study of multienzymatic systems involved in flavonoid biosynthesis. |
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| Molecular modelling of GABA-AT reactivity : from small representative models to the full protein, from molecular mechanics to quantum chemistry, from static to dynamics. |
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| Origins of the deamidation in peptides and TPI |
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| Oxygen Pressurized X-Ray Crystallography: Probing the Dioxygen Binding Site in Cofactorless Urate Oxidase and Implications for Its Catalytic Mechanism |
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| Pathways for protonation and reactivity of metalloenzyme : application to superoxide reductase. |
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| Peptide binding to β-cyclodextrins: structure, dynamics, energetics, and electronic effects |
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| Rationalization of the pKa Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa’s |
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| Reaction mechanism of deamidation of asparaginyl residues in peptides: effect of solvent molecules. |
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| Realisation d'un champ de forces hybride classique/quantique : developpement, validation et application a la reactivite enzymatique |
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| Semi-Empirical Born-Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular Package |
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| Simulation of liquid water using semiempirical Hamiltonians and the divide and conquer approach |
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| Study of photophysical properties of fluorescent proteins by molecular dynamics. |
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| Theoretical study of chemical reactivity : from nano-objects to follow the entropy via metadynamics simulations. |
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| Theoretical study of the reduction mechanism of sulfoxides by thiols |
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| Vers l'élucidation du mécanisme de déamidation des résidus asparaginyles dans les peptides et les protéines |
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| Vibrational Energy Relaxation of the Amide I Mode of N-Methylacetamide in D2O Studied through Born–Oppenheimer Molecular Dynamics |
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| Water interactions with hydrophobic groups: assessment and recalibration of semiempirical molecular orbital methods. |
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| Why Does Asn71 Deamidate Faster Than Asn15 in the Enzyme Triosephosphate Isomerase? Answers from Microsecond Molecular Dynamics Simulation and QM/MM Free Energy Calculations |
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| X-ray, ESR, and quantum mechanics studies unravel a spin well in the cofactor-less urate oxidase |
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