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Monard Gerald

Professeur

Equipe : TMS
Email : gerald.monard@univ-lorraine.fr
Tel : 03 83 68 43 81 Fax : 03 83 68 43 71
 
Adresse
SRSMC UMR CNRS 7565
Université de Lorraine
Boulevard des Aiguillettes, BP 70239
54506 Vandoeuvre-lès-Nancy Cedex, France
 
 
 
Domaine de recherche

  • Méthodologie en Modélisation Moléculaire
    Chimie informatique et théorique
    Modélisation moléculaire
    Méthodes QM/MM
    Méthodes semi-empirique à croissance linéaire ;
    Dynamique moléculaire
    Chemin réactionnel


  • Réactivité biochimique
    Catalyse enzymatique
    Structure et réactivité des biomolécules en solution
    Reconnaissance moléculaire (docking protéines/ligands)

Enseignement

  • Licence
    Atomistique et liaisons chimiques
    Informatique
  • Master
    Modélisation Moléculaire
    Informatique

Site Web

Publications

 

2015

Farag, M. H., Ruiz-López, M. F., Bastida, A., Monard, G., & Ingrosso, F. (2015). Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme. J. Phys. Chem. B, 119(29), 9056–9067.
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2014

Barberot, C., Boisson, J. C., Gérard, S., Khartabil, H., Thiriot, E., Monard, G., & Hénon, E. (2014). AlgoGen: A tool coupling a linear-scaling quantum method with a genetic algorithm for exploring non-covalent interactions. Computational and Theoretical Chemistry, 1028, 7–18.
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Farag, M. H., Bastida, A., Ruiz-López, M. F., Monard, G., & Ingrosso, F. (2014). Vibrational Energy Relaxation of the Amide I Mode of N-Methylacetamide in D2O Studied through Born–Oppenheimer Molecular Dynamics. J. Phys. Chem. B, 118(23), 6186–6197.
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Marion, A., Monard, G., Ruiz-López, M. F., & Ingrosso, F. (2014). Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods. The Journal of Chemical Physics, 141(3), 034106.
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Ugur, I., Marion, A., Parant, S., Jensen, J. H., & Monard, G. (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. J. Chem. Inf. Model., 54(8), 2200–2213.
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2012

Ugur, I., Aviyente, V., & Monard, G. (2012). Initiation of the Reaction of Deamidation in Triosephosphate Isomerase: Investigations by Means of Molecular Dynamics Simulations. J. Phys. Chem. B, 116(22), 6288–6301.
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2011

Gabison, L., Chopard, C., Colloc'h, N., Peyrot, F., Castro, B., El Hajji, M., Altarsha, M., Monard, G., Chiadmi, M., & Prangé, T. (2011). X-ray, ESR and quantum mechanics studies unravel a spin well in the cofactor-less urate oxidase. Proteins, .
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Ingrosso, F., Monard, G., Farag, M. - H., Bastida, A., & Ruiz-López, M. - F. (2011). Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution. Journal Of Chemical Theory and Computation, 7(6), 1840–1849.
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Lambert, A., Yeguas, V., Monard, G., & Ruiz-López, M. F. (2011). What is the effective dielectric constant in a beta-cyclodextrin cavity? Insights from molecular dynamics simulations and QM/MM calculations. Computational and Theoretical Chemistry, .
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Thiriot, E., Monard, G., Boschi-Muller, S., Branlant, G., & Ruiz-López, M. F. (2011). Reduction mechanism in class A methionine sulfoxide reductases: a theoretical chemistry investigation. Theor Chem Acc, .
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Yeguas, V., Altarsha, M., Monard, G., López, R., & Ruiz-López, M. F. (2011). Peptide binding to β-cyclodextrins: structure, dynamics, energetics and electronic effects. Journal Of Physical Chemistry A, .
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2010

De Oliveira, E. B., Humeau, C., Maia, E. R., Chebil, L., Ronat, E., Monard, G., Ruiz-Lopez, M. F., Ghoul, M., & Engasser, J. M. (2010). An approach based on Density Functional Theory (DFT) calculations to assess the Candida antarctica lipase B selectivity in rutin, isoquercitrin and quercetin acetylation. Journal of Molecular Catalysis B-Enzymatic, 66(3-4), 325–331.
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Yeguas, V., Lopez, R., Lambert, A., Monard, G., & Ruiz-Lopez, M. F. (2010). Computer simulation of reactions in β-cyclodextrin molecular reactors: transition state recognition. Org. Biomol. Chem., 8(19), 4346–4355.
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