Publications by authors named "Gerald Monard"

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Computational insights into substrate-assisted citrullination mechanisms of PAD2 isozyme: A comparative analysis of reaction pathways.
Erdem Çiçek, İpek Munar, Sesil Agopcan Çınar, Sinan Başçeken, Gerald Monard

J Mol Graph Model· November 2025

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Quantum Mechanical Prediction of Dissociation Constants for Thiazol-2-imine Derivatives.
Evrim Arslan, Zeynep Pinar Haslak, Gérald Monard, Ilknur Dogan, Viktorya Aviyente

J Chem Inf Model· May 2023

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Unexplored Vinylic-Substituted 5-Benzylidenethiazolidine-2,4-diones: Synthesis and DFT/NMR Stereochemical Assignment.
Dorian Dupommier, Michel Boisbrun, Gerald Monard, Corinne Comoy

J Org Chem· March 2023

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Molecular Mechanism of Protein Arginine Deiminase 2: A Study Involving Multiple Microsecond Long Molecular Dynamics Simulations.
Erdem Cicek, Gerald Monard, Fethiye Aylin Sungur

Biochemistry· July 2022

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Impact of Deamidation on the Structure and Function of Antiapoptotic Bcl-x.
Gamze Tanriver, Gerald Monard, Saron Catak

J Chem Inf Model· January 2022

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Using Atomic Charges to Describe the p of Carboxylic Acids.
Zeynep Pinar Haslak, Sabrina Zareb, Ilknur Dogan, Viktorya Aviyente, Gerald Monard

J Chem Inf Model· June 2021

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Elucidation of the atroposelectivity in the synthesis of axially chiral thiohydantoin derivatives.
Zeynep Pinar Haslak, Sesil Agopcan Cinar, Sevgi Sarigul Ozbek, Gérald Monard, Ilknur Dogan

Org Biomol Chem· March 2020

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Dendrigraft of Poly-l-lysine as a Promising Candidate To Reverse Heparin-based Anticoagulants in Clinical Settings.
Benjamin Ourri, Jean-Patrick Francoia, Gerald Monard, Jean-Christophe Gris, Julien Leclaire

ACS Med Chem Lett· June 2019

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Semi-Empirical Born-Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular Package.
Antoine Marion, Hatice Gokcan, Gerald Monard

J Chem Inf Model· January 2019

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Synthesis and evaluation of new designed multiple ligands directed towards both peroxisome proliferator-activated receptor-γ and angiotensin II type 1 receptor.
Maxime Meyer, Sébastien Foulquier, François Dupuis, Stéphane Flament, Linda Grimaud, Gérald Monard

Eur J Med Chem· October 2018

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Biotinylation enhances the anticancer effects of 15d‑PGJ2 against breast cancer cells.
Christelle Colin, Maxime Meyer, Claudia Cerella, Alexandra Kleinclauss, Gérald Monard

Int J Oncol· June 2018

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Digitizing Poly-l-lysine Dendrigrafts: From Experimental Data to Molecular Dynamics Simulations.
Jean-Patrick Francoia, Jean-Christophe Rossi, Gerald Monard, Laurent Vial

J Chem Inf Model· September 2017

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Assessing protein-ligand binding modes with computational tools: the case of PDE4B.
Gülşah Çifci, Viktorya Aviyente, E Demet Akten, Gerald Monard

J Comput Aided Mol Des· June 2017

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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.
Hatice Gökcan, Gerald Monard, F Aylin Sungur Konuklar

Proteins· July 2016

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Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme.
Marwa H Farag, Manuel F Ruiz-López, Adolfo Bastida, Gérald Monard, Francesca Ingrosso

J Phys Chem B· July 2015

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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.
Ilke Ugur, Antoine Marion, Viktorya Aviyente, Gerald Monard

Biochemistry· February 2015

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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.
Ilke Ugur, Antoine Marion, Stéphane Parant, Jan H Jensen, Gerald Monard

J Chem Inf Model· August 2014

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Water interactions with hydrophobic groups: assessment and recalibration of semiempirical molecular orbital methods.
Antoine Marion, Gérald Monard, Manuel F Ruiz-López, Francesca Ingrosso

J Chem Phys· July 2014

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Vibrational energy relaxation of the amide I mode of N-methylacetamide in D₂O studied through Born-Oppenheimer molecular dynamics.
Marwa H Farag, Adolfo Bastida, Manuel F Ruiz-López, Gérald Monard, Francesca Ingrosso

J Phys Chem B· June 2014

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Initiation of the reaction of deamidation in triosephosphate isomerase: investigations by means of molecular dynamics simulations.
Ilke Ugur, Viktorya Aviyente, Gerald Monard

J Phys Chem B· June 2012

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Peptide binding to β-cyclodextrins: structure, dynamics, energetics, and electronic effects.
Violeta Yeguas, Muhannad Altarsha, Gérald Monard, Ramón López, Manuel F Ruiz-López

J Phys Chem A· October 2011

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X-ray, ESR, and quantum mechanics studies unravel a spin well in the cofactor-less urate oxidase.
Laure Gabison, Claude Chopard, Nathalie Colloc'h, Fabienne Peyrot, Bertrand Castro, Gerald Monard

Proteins· June 2011

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Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution.
Francesca Ingrosso, Gérald Monard, Marwa Hamdi Farag, Adolfo Bastida, Manuel F Ruiz-López

J Chem Theory Comput· June 2011

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Computer simulation of reactions in beta-cyclodextrin molecular reactors: transition state recognition.
Violeta Yeguas, Ramón López, Alexandrine Lambert, Gérald Monard, Manuel F Ruiz-López

Org Biomol Chem· October 2010

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Intrinsic reactivity of uric acid with dioxygen: Towards the elucidation of the catalytic mechanism of urate oxidase.
Muhannad Altarsha, Bertrand Castro, Gérald Monard

Bioorg Chem· August 2009

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