Lista de obras - Gérald Monard - Dominio Público Uruguay

Assessing protein-ligand binding modes with computational tools: the case of PDE4B.

artículo científico publicado en 2017

Computer simulation of reactions in beta-cyclodextrin molecular reactors: transition state recognition

artículo científico publicado en 2010

Deamidation of asparagine residues: direct hydrolysis versus succinimide-mediated deamidation mechanisms.

artículo científico publicado en 2009

Digitizing Poly-L-lysine Dendrigrafts: From Experimental Data to Molecular Dynamics Simulations

artículo científico

Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme

artículo científico publicado en 2014

Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution

artículo científico publicado en 2011

Initiation of the Reaction of Deamidation in Triosephosphate Isomerase: Investigations by Means of Molecular Dynamics Simulations

artículo científico publicado en 2012

Intrinsic reactivity of uric acid with dioxygen: Towards the elucidation of the catalytic mechanism of urate oxidase.

artículo científico publicado en 2009

Molecular dynamics simulations of apo, holo, and inactivator bound GABA-at reveal the role of active site residues in PLP dependent enzymes

artículo científico publicado en 2016

Origins of the deamidation in peptides and TPI

Oxygen Pressurized X-Ray Crystallography: Probing the Dioxygen Binding Site in Cofactorless Urate Oxidase and Implications for Its Catalytic Mechanism

artículo científico publicado en 2008

Peptide binding to β-cyclodextrins: structure, dynamics, energetics, and electronic effects

artículo científico publicado en 2011

Rationalization of the pKa Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa’s

scientific article published on 13 August 2014

Reaction mechanism of deamidation of asparaginyl residues in peptides: effect of solvent molecules

artículo científico publicado en 2006

Semi-Empirical Born-Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular Package

scientific article published on 27 November 2018

Simulation of liquid water using semiempirical Hamiltonians and the divide and conquer approach

scientific article published on 01 April 2005

Theoretical study of the reduction mechanism of sulfoxides by thiols

artículo científico publicado en 2006

Vibrational Energy Relaxation of the Amide I Mode of N-Methylacetamide in D2O Studied through Born–Oppenheimer Molecular Dynamics

artículo científico publicado en 2014

Water interactions with hydrophobic groups: assessment and recalibration of semiempirical molecular orbital methods.

artículo científico publicado en 2014

Why Does Asn71 Deamidate Faster Than Asn15 in the Enzyme Triosephosphate Isomerase? Answers from Microsecond Molecular Dynamics Simulation and QM/MM Free Energy Calculations

artículo científico publicado en 2015

X-ray, ESR, and quantum mechanics studies unravel a spin well in the cofactor-less urate oxidase

artículo científico publicado en 2011

Lista de obras de Gérald Monard

Assessing protein-ligand binding modes with computational tools: the case of PDE4B.

Computer simulation of reactions in beta-cyclodextrin molecular reactors: transition state recognition

Deamidation of asparagine residues: direct hydrolysis versus succinimide-mediated deamidation mechanisms.

Digitizing Poly-L-lysine Dendrigrafts: From Experimental Data to Molecular Dynamics Simulations

Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme

Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution

Initiation of the Reaction of Deamidation in Triosephosphate Isomerase: Investigations by Means of Molecular Dynamics Simulations

Intrinsic reactivity of uric acid with dioxygen: Towards the elucidation of the catalytic mechanism of urate oxidase.

Molecular dynamics simulations of apo, holo, and inactivator bound GABA-at reveal the role of active site residues in PLP dependent enzymes

Origins of the deamidation in peptides and TPI

Oxygen Pressurized X-Ray Crystallography: Probing the Dioxygen Binding Site in Cofactorless Urate Oxidase and Implications for Its Catalytic Mechanism

Peptide binding to β-cyclodextrins: structure, dynamics, energetics, and electronic effects

Rationalization of the pKa Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa’s

Reaction mechanism of deamidation of asparaginyl residues in peptides: effect of solvent molecules

Semi-Empirical Born-Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular Package

Simulation of liquid water using semiempirical Hamiltonians and the divide and conquer approach

Theoretical study of the reduction mechanism of sulfoxides by thiols

Vibrational Energy Relaxation of the Amide I Mode of N-Methylacetamide in D2O Studied through Born–Oppenheimer Molecular Dynamics

Water interactions with hydrophobic groups: assessment and recalibration of semiempirical molecular orbital methods.

Why Does Asn71 Deamidate Faster Than Asn15 in the Enzyme Triosephosphate Isomerase? Answers from Microsecond Molecular Dynamics Simulation and QM/MM Free Energy Calculations

X-ray, ESR, and quantum mechanics studies unravel a spin well in the cofactor-less urate oxidase