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High Performance Computing in the era of Artificial Intelligence/Machine Learning: some completely un-objective views
G. Monard
2nd Workshop on High Performance Computing & Applications
Middle East Technical University (online), March 6, 2021
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Molecular Modeling of the reaction of deamidation in peptides and proteins using combined approaches
G. Monard
International Symposium on Chemistry ViA Computation “Applications on Molecular Nanoscience”
Istanbul (Turkey) October 30, 2017
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L'apport de la biochimie numérique à l'étude de la réactivité des protéines
G. Monard
Recherche et Industrie. Entre savoir et agir, le parcours d'un humaniste: Bertrand Castro
Paris (France) February 5, 2016
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AMBER: a biomolecular simulation package
G. Monard
PATC/CECAM Workshop: “Atomic and molecular calculation software on massively parallel machines: present and future”
Bruyères-le-Châtel (France) June 10-11, 2015
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The SEBOMD implementation within the AMBER biomolecular simulation package
G. Monard
Discussion meeting du noeud francilien du CECAM: “Développement de codes de chmie théorique dans un environnement HPC”
Orsay (France) March 12-13, 2015
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SemiEmpirical (NDDO) Methods Applied to Born-Oppenheimer Molecular Dynamics. Limitations and Improvements
A. Marion, G. Monard, M. F. Ruiz-López, F. Ingrosso
First Turkey-France Physical Chemistry Meeting
Istanbul (Turkey) February 28, 2014
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Assessing The Ligand-Protein Binding Modes With Computational Tools
G. Çifci, V. Aviyente, G. Monard
First Turkey-France Physical Chemistry Meeting
Istanbul (Turkey) February 28, 2014
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SEBOMD: SemiEmpirical Born-Oppenheimer Molecular Dynamics of periodic systems using NDDO hamiltonians
G. Monard
Amber Developers' meeting
Rutgers University (USA) January 11-13, 2012
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Combining a genetic algorithm with a linear scaling semiempirical method for protein-ligand docking
E. Thiriot and G. Monard
Theobio 09. 4th International Symposium of Theoretical Biophysics
Roscoff (France) June 29-July 3, 2009
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Détermination du mécanisme catalytique de l'urate oxydase
G. Monard
XIème Journées Thématiques de Chimie Théorique. Processus chimiques en milieu biologique
Marseille (France) March 26-27, 2009
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Molecular Modeling of the Catalytic Mechanism of Urate Oxidase
G. Monard
Biomolecular modeling and simulation
Reims (France) May 30, 2008
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Born-Oppenheimer Molecular Dynamics of Liquids using NDDO Semiempirical Hamiltonians
L. Teixidor and G. Monard
2ème Journée Scientifique UHP: La Structure Electronique
Nancy (France) June 13, 2006
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Au-delà des méthodes usuelles de la modélisation moléculaire, les méthodes QM/MM et les méthodes à croissance linéaire
G. Monard
Conseil Scientifique de l'ENSIC
Nancy (France) June 08, 2005
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Efficient Algorithms for Density Matrix Calculations and for Geometry Optimization
K. Németh, G. E. Scuseria, O. Coulaud, G. Monard, and J. G. Ángyán
221st A.C.S. National Meeting
San Diego (USA) April 01-05, 2001
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Linear scaling calculations on very large systems: the Divide & Conquer approach
G. Monard
Simulation et Analyse Numérique de Systèmes Moléculaires Complexes (SANSYMOC I)
Strasbourg (France) March 08-09, 2001
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Investigation of Enzyme Reactivity using MM. QM/MM and Linear Scaling Approaches: Human Fibroblast Collagenase
G. Monard and K. M. Merz, Jr.
218th A.C.S. National Meeting
New Orleans (USA) August 22-26, 1999
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Semiempirical Molecular Orbital Calculations with Linear System Size Scaling
G. Monard
Orsay (France) April 27, 1999
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The Local Self Consistent Field. Principles and Applications to Combined QM/MM Computations on Biomolecular Systems
J.-L. Rivail, X. Assfeld, S. Antonczak, G. Monard, K. Baka, and N. Ferré
214th A.C.S. Meeting
Las Vegas (USA) September 13-17, 1997
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A QM/MM approach to study reactivity in macromolecules: the Local Self Consistent Field method
G. Monard
Model(l)ing '97
Erlangen (Germany) September 02-05, 1997
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C.Q.F.F. a Classical Quantum Force Field for Modeling Reactivity on Very Large Molecules
G. Monard, M. Loos, K. Baka, A. Cartier, A. Mokrane, S. Antonczak, M. F. Ruiz-López, D. Rinaldi, B. Maigret, and J.-L. Rivail
Molecular Interactions and Recognition - IIIrd National Conference on Molecular Spectroscopy with International Participation
Przesieka (Poland) December 07-12, 1995
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Modeling the dynamics of biochemical systems at the quantum level: the SemiEmpirical Born-Oppenheimer Molecular Dynamics (SEBOMD) approach
G. Monard
ISQBP President's Meeting 2018
Barcelona (Spain) June 19-21, 2018
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Modeling of dendrigraft poly-L-lysines (DGL)
J.-P. Francoia, L. Vial, G. Monard
2017 Amber developers' meeting
Athens, Georgia (USA) February 15-17, 2017
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SEBOMD and Quick: v20.16
G. Monard
2016 Amber developers' meeting
San Diego, California (USA) March 17-19, 2016
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Applications of the SemiEmpirical Born-Oppenheimer Molecular Dynamics (SEBOMD) approach to the study of biomolecules in aqueous solution: from small molecules to peptides and proteins
A. Marion, F. Ingrosso, G. Monard
55th Sanibel Symposium
St. Simons Island (USA) February 15-20, 2015
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The sebomd14 and quick branches
G. Monard
2015 Amber developers' meeting
Gainesville (USA) February 14-16, 2015
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Improving SemiEmpirical (NDDO) methods for Born-Oppenheimer Molecular Dynamics
A. Marion, G. Monard, M.F. Ruiz-López, F. Ingrosso
28th Molecular Modeling Workshop
Erlangen (Germany) March 17-19, 2014
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Current Status of SEBOMD within AMBER
G. Monard
2014 Amber developers' meeting
Stony Brook (USA) January 16-18, 2014
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An Improved Description of Solute-Solvent Interactions for SemiEmpirical (NDDO) Born-Oppenheimer Molecular Dynamics of Biomolecular Systems
A. Marion, G. Monard, M.F. Ruiz-López, F. Ingrosso
GDR CORREL
Paris (France) November 27-29, 2013
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An Improved Description of Solute-Solvent Interactions for SemiEmpirical (NDDO) Born-Oppenheimer Molecular Dynamics of Biomolecular Systems
A. Marion, F. Ingrosso, G. Monard
8th COTAW
Namur (Belgium) September 12-13, 2013
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SemiEmpirical (NDDO) Born-Oppenheimer Molecular Dynamics of Biomolecular Systems
A. Marion, F. Ingrosso and G. Monard
44th IUPAC World Chemistry Congress
Istanbul (Turkey) August 11-16, 2013
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Investigation of the Deamidation Reaction in Triosephosphate Isomerase by Means of Long Range Molecular Dynamics Simulations (présentation orale)
I. Ugur, V. Aviyente, G. Monard
44th IUPAC World Chemistry Congress
Istanbul (Turkey) August 11-16, 2013
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Accurate pKa predictions of organic compounds using atomic charge descriptors
I. Ugur, A. Marion, G. Monard
Theobio: 6th International Theoretical Biophysics Symposium
Gothenburg (Sweden) June 24-27, 2013
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SemiEmpirical Born-Oppenheimer Molecular Dynamics Overview and Applications to Hydrophobic Biomolecules in Water
A. Marion, F. Ingrosso, G. Monard
Theobio: 6th International Theoretical Biophysics Symposium
Gothenburg (Sweden) June 24-27, 2013
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Detailed Analysis on the Kinetics of Deamidation Reaction Using Long Range Molecular Dynamics Simulations Combined with Quantum Mechanics/Molecular Mechanics Calculations by Umbrella Sampling Technique
I. Ugur, V. Aviyente, G. Monard
Theobio: 6th International Theoretical Biophysics Symposium
Gothenburg (Sweden) June 24-27, 2013
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SemiEmpirical Molecular Dynamics of Hydrophobic Compounds in Water
A. Marion, F. Ingrosso, G. Monard
9ème Rencontre des Chimistes Théoriciens du Grand-Est
Reims (France) June 07-08, 2013
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Investigation of the Deamidation Reaction in Triosephosphate Isomerase by MeanS Molecular Dynamics Simulations
I. Ugur, V. Aviyente G. Monard
9ème Rencontre des Chimistes Théoriciens du Grand-Est
Reims (France) June 07-08, 2013
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Vers un nouvel outil d'étude de la reconnaissance hôte-ligand: conception de nouveaux inhibiteurs de PDE4 guidée par docking quantique
C. Barberot, H. Khartabil, J-C. Boisson, E. Thiriot, S. Gérard, G. Monard, E. Hénon
9ème Rencontre des Chimistes Théoriciens du Grand-Est
Reims (France) June 07-08, 2013
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Current Status of SEBOMD within AMBER
G. Monard
2013 Amber developers' meeting
Salt Lake City (USA) March 11-13, 2013
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Initiation of the Reaction of Deamidation in Triosephosphate Isomerase : Investigations by Means of Molecular Dynamics Simulations
I. Ugur, V. Aviyente, G. Monard
10th Chemical Physics Congress
Ankara (Turkey) October 10-12, 2012
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Modeling the deamidation in peptides and TPI
V. Aviyente, I. Ugur, G. Monard
244th A.C.S. National Meeting
Philadelphia (USA) August 19-23, 2012
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SEBOMD (SemiEmpirical Born-Oppenheimer Molecular Dynamics): Techniques and applications
F. Ingrosso, G. Monard
Theobio: 5th Theoretical Biophysics Internation Symposium
Madeira (Portucal) June 8-12, 2011
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Molecular Dynamics Using a Quantum Semiempirical Hamiltonian: Solute-Solvent Interactions in Model Biosystems
A. Marion, F. Ingrosso, G. Monard
GDR CORREL
Toulouse (France) November 30 - December 02, 2011
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SEBOMD (SemiEmpirical Born-Oppenheimer Molecular Dynamics): Techniques and applications
G. Monard
CECAM Workshop: Approximate Quantum-Methods:Advances, Challenges & Perspectives
Bremen (Germany) September 20-24, 2010
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Molecular modeling of the catalytic mechanism of class A methionine sulfoxide reductase
G. Monard
Congrès Annuel de la SFBBM. Les enzymes du vivant aux biotechnologies
Nancy (France) August 27-29, 2009
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Combining a genetic algorithm with a linear scaling semiempirical method for protein-ligand docking
E. Thiriot and G. Monard
XVIème congrès du Groupe de Graphisme et de Modélisation Moléculaire (GGMM)
Mittelwihr (France) May 5-7, 2009
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Réduction enzymatique des méthionine sulfoxydes
E. Thiriot, G. Monard, and M. F. Ruiz-López
6ème Rencontre des Chimistes Théoriciens du Grand-Est
Mont Saint-Odile (France) September 28, 2007
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Deamidation of asparaginyl residues in peptides and proteins
S. Catak, G. Monard, V. Aviyente, M. F. Ruiz-López
233rd A.C.S. National Meeting
Chicago (USA) March 25, 2007
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Molecular Dynamics simulations of liquids using a linear scaling quantum semiempirical approach
L. Teixidor and G. Monard
Xème Rencontre des Chimistes Théoriciens Francophones
Nancy (France) July 10-13, 2006
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Adjusting semiempirical methods using ab initio potential energy surfaces
G. Monard and M. F. Ruiz-López
CECAM Workshop: Ab Initio Meets Classical Simulations: The Development of Empirical Potentials for Atomistics Systems
Lyon (France) October 17-19, 2005
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Modeling of the catalytic mechanism of Urate Oxidase
M. Altarsha and G. Monard
Sanofi-Aventis Thesis Day
La Londe Les Maures (France) June 23-24, 2005
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Modeling of the catalytic mechanism of Urate Oxidase
M. Altarsha and G. Monard
5ème Rencontre des Chimistes Théoriciens du Grand-Est
Reims (France) June 10, 2005
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Simulation de l'eau liquide en utilisant une approche quantique semi-empirique à croissance linéaire
L. Teixidor and G. Monard
5ème Rencontre des Chimistes Théoriciens du Grand-Est
Reims (France) June 10, 2005
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Computing Molecular Potential Energy Surface with DIET
E. Jeannot and G. Monard
International Conference on Information Technology: Coding and Computing (ITCC'05)
Las Vegas, Nevada (USA) April 4-6, 2005
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Modeling of the catalytic mechanism of Urate Oxidase
M. Altarsha and G. Monard
Sanofi-Synthelabo Industrial Chemical Development Annual Meeting
La Londe Les Maures (France) March 29-30, 2004
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First Steps in the development of a general linear scaling IMOMO software
M. Altarsha and G. Monard
The First French - Syrian Meeting on Chemistry
Homs (Syria) November 27-30, 2003
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Développement de nouveaux paramètres semi-empiriques: Partie I: Exploration de surfaces d'énergie potentielle
G. Monard
4ème Rencontre des Chimistes Théoriciens du Grand-Est
Nancy (France) September 19, 2003
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Simulation de processus chimiques : de la solution aux systèmes biologiques
G. Monard, X. Assfeld, M. F. Ruiz-López, and J.-L. Rivail
GDR DFT, Fonctionnelle de la densité: de la molécule aux matériaux et systèmes complexes
Dinard (France) May 22-24, 2002
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Modeling the deamidation of asparagine residues via succinimide intermediates in solution
V. Aviyente, A. S. Konuklar, G. Monard, M. F. Ruiz-López
221st A.C.S. National Meeting
San Diego (USA) April 01-05, 2001
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Efficient Algorithms for Molecular Geometry Optimization in Internal Coordinates
K. Németh, O. Coulaud, G. Monard, and J. G. Ángyán
Journée Scientifique du Centre Charles Hermite
Nancy (France) February 05, 2001
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Semiempirical Molecular Orbital Calculations with Linear System Size Scaling
G. Monard
Journées Scientifiques du Centre Charles Hermite
Nancy (France) January 11-12, 2000
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Un exemple d'application des méthodes QM/MM: la résistance bactérienne aux antibiotiques
G. Monard
2ème Rencontre des Chimistes Théoriciens du Grand-Est
Reims (France) October 15, 1999
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Theoretical Reactivity in Proteins. Investigations by Means of the QM/MM LSCF Approach
G. Monard
ISQBP '98, Molecular Structure and Dynamics in Biology
Island of Elba (Italy) September 08-11, 1998
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Recent developments in the Local Self Consistent Field Method applied to chemical and biochemical reactivity problems
X. Assfeld, J. G. Ángyán, G. Monard, and J.-L. Rivail
CECAM Workshop: Combined Quantum Mechanical-Classical Hybrid Methods for the Simulation of Chemical Reactions
Lyon (France) May 26-29, 1998
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The Local Self Consistent Field Method for Hybrid Quantum-Classical Computations on Macromolecules
J.-L. Rivail, G. Monard, K. Baka, and X. Assfeld
CECAM Workshop: Potential Functions for Simulation of Biomolecular Systems
Lyon (France) September 23-25, 1996
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C.Q.F.F. a Classical Quantum Force Field for Modeling Reactivity on Very Large Molecules: Methods and Examples
G. Monard, S. Antonczak, M. Loos, M. F. Ruiz-López, and J.-L. Rivail
NATO Advanced Study Institute: Biomolecular Structure and Dynamics
Loutraki (Greece) May 27 - June 6, 1996
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Traitement des gros systèmes chimiques et biochimiques au moyen des méthodes hybrides classico-quantiques
G. Monard
Nouveaux Développements du Calcul à Haute Performance en Chimie
Nancy (France) November 30, 1995
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CQFF: A Complete Tool for the study of Ground and Excited States of Large Biomolecule Subsystem
M. Loos, and G. Monard
III Congress of Biophysics of the Southern Cone - XX Annual Congress of the Brazilian Biophysical Society
Bello Horizonte (Brasil) August 19-22, 1995
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A Classical Quantum Force Field: Principles and Applications to Biochemical Reaction Modelling
J.-L. Rivail, G. Monard, K. Baka, and M. Loos
CECAM Workshop: Developping Hybrid Quantum and Classical Mechanical Methods for the Simulation of Biopolymers in Solution
Lyon (France) May 09-11, 1995
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Les Calculs Hybrides Classiques-Quantiques en Chimie et en Biologie. Leur Parallélisation
G. Monard
Présentation du Centre Charles Hermite
Nancy (France) February 28, 1995
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A Quantum Chemical Approach to Reactions in Biomolecules
M. Loos, G. Monard, V. Théry, K. Baka, J.-L. Rivail, and B. Maigret
2nd Conference on Molecular Modeling
Rio de Janeiro (Brasil) October 26-28, 1994
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Modeling large biomolecular systems using approximate quantum methods
Technische Universität München, Munich (Germany) October 20, 2015
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Accurate pKa predictions of organic compounds using atomic charge descriptors
Bogazici University, Istanbul (Turkey) November 27, 2013
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SEBOMD: SemiEmpirical Born-Oppenheimer Molecular Dynamics of periodic systems using NDDO hamiltonians. Techniques and Applications
Department of Chemistry, University of Copenhagen, Copenhagen (Denmark) April 08, 2010
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Combining a genetic algorithm with a linear scaling semiempirical method for protein-ligand docking
Bogazici University, Istanbul (Turkey) October 27, 2009
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Born-Oppenheimer Molecular Dynamics of Liquids using NDDO Semiempirical Hamiltonians
Bogazici University, Istanbul (Turkey) December 11, 2007
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Modélisation de la réactivité des systèmes biologiques: de la réactivité intrinsèque à la réactivité in situ
LCM3B Nancy (France) October 24, 2007
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Modeling reactivity in biomolecular systems: on the use of quantum mechanics and related tools
ENS Lyon (France) October 20, 2005
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Molecular Modeling of the Catalytic Mechanism of Urate Oxidase
Bogazici University, Istanbul (Turkey) May 6, 2005
Istanbul Technical University, Istanbul (Turkey) May 9, 2005
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Exploration de Surfaces d'Energie Potentielle à l'aide de la Grille
Université de Reims (France) June 30, 2004
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Computational simulation of chemical processes: from solution to biological systems
Universitat Autonoma de Barcelona (Spain) October 29, 2003.
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Computational simulation of chemical processes: from solution to biological systems
Bogazici University, Istanbul (Turkey) June 20, 2002.
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Combined Quantum Mechanical/Molecular Mechanical methodologies applied to biomolecular systems
Universitat Autonoma de Barcelona (Spain) November 9, 2000.
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Bacterial resistance to antibiotics: an investigation by means of theoretical chemistry tools
Rhode Island College (USA) January 29, 1999