Simulation de propriétés photophysiques de complexes de ruthénium en interaction avec l'ADN
Thibaut Véry
Université de Lorraine
2012
Photophysical Properties of Ruthenium(II) Polypyridyl DNA Intercalators: Effects of the Molecular Surroundings Investigated by Theory
Thibaut Véry , David Ambrosek , Miho Otsuka , Christophe Gourlaouen
Chemistry: A European Journal 20 ( 40) 12901 -12909
39
2014
Model protein excited states: MRCI calculations with large active spaces vs CC2 method
Valérie Brenner , Thibaut Véry , Michael W Schmidt , Mark S Gordon
The Journal of Chemical Physics 154 ( 21)
2
2021
MassiveFold: unveiling AlphaFold’s hidden potential with optimized and parallelized massive sampling
Guillaume Brysbaert , Nessim Raouraoua , Claudio Mirabello , Thibaut Véry
2024
Chauvot de Beauchêne, I.; Mias-Lucquin, D.; Devignes, M.-D.; et al. Singular Interface Dynamics of the SARS-CoV-2 Delta Variant Explained with Contact Perturbation Analysis
A Gheeraert , L Vuillon , L Chaloin , O Moncorgé
J. Chem. Inf. Model 62 3107 -3122
6
2022
Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations
J Donon , S Habka , T Very , V Vaquero-Vara
Rencontres de Chimie Physique 2019
2019
通过超大涡数值模拟研究旋转对带肋通道流动特性的影响
Hao Qian , Tao Guo , Xing-si Han , Jun-kui Mao
Journal of Zhejiang University SCIENCE A 22 ( 7) 564 -584
2021
Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes
Agisilaos Chantzis , Thibaut Very , Chantal Daniel , Antonio Monari
Chemical Physics Letters 578 133 -137
47
2013
Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex
Agisilaos Chantzis , Thibaut Very , Antonio Monari , Xavier Assfeld
Journal of Chemical Theory and Computation 8 ( 5) 1536 -1541
41
2012
Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+
Thibaut Very , Stéphane Despax , Pascal Hébraud , Antonio Monari
Physical Chemistry Chemical Physics 14 ( 36) 12496 -12504
47
2012
Toward the understanding of the environmental effects on core ionizations.
Adèle D. Laurent , Vitaly N. Glushkov , Thibaut Very , Xavier Assfeld
Journal of Computational Chemistry 35 ( 15) 1131 -1139
2
2014
Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations.
Sana Habka , Thibaut Very , Jeremy Donon , Vanesa Vaquero-Vara
Physical Chemistry Chemical Physics 21 ( 24) 12798 -12805
5
2019
A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects.
Thibaud Etienne , Thibaut Very , Eric A. Perpète , Antonio Monari
Journal of Physical Chemistry B 117 ( 17) 4973 -4980
34
2013
Tinker-HP: Accelerating molecular dynamics simulations of large complex systems with advanced point dipole polarizable force fields using GPUs and multi-GPU systems
Olivier Adjoua , Louis Lagardère , Luc-Henri Jolly , Arnaud Durocher
Journal of chemical theory and computation 17 ( 4) 2034 -2053
30
2021
UV--vis absorption spectrum of a novel Ru (II) complex intercalated in DNA:[Ru (2, 2′-bipy)(dppz)(2, 2′-ArPy)]+
Agisilaos Chantzis , Thibaut Very , Stéphane Despax , Jean-Thomas Issenhuth
Journal of molecular modeling 20 1 -10
19
2014
Singular interface dynamics of the SARS-CoV-2 delta variant explained with contact perturbation analysis
Aria Gheeraert , Laurent Vuillon , Laurent Chaloin , Olivier Moncorgé
Journal of chemical information and modeling 62 ( 12) 3107 -3122
5
2022
A QM/MM study on the spinach plastocyanin: redox properties and absorption spectra
Antonio Monari , Thibaut Very , Jean-Louis Rivail , Xavier Assfeld
Computational and Theoretical Chemistry
62
2011
Insight on the interaction of polychlorobiphenyl with nucleic acid–base
Soraya Abtouche , Thibaut Very , Antonio Monari , Meziane Brahimi
Journal of Molecular Modeling 1 -8
4
2012
Effects of mutations on the absorption spectra of copper proteins: a QM/MM study
Antonio Monari , Thibaut Very , Jean-Louis Rivail , Xavier Assfeld
Marco Antonio Chaer Nascimento: A Festschrift from Theoretical Chemistry Accounts 39 -47
17
2014
Ion Pair Supramolecular Structure Identified by ATR‐FTIR Spectroscopy and Simulations in Explicit Solvent
Jeremy Donon , Sana Habka , Thibaut Very , Florence Charnay‐Pouget
ChemPhysChem 22 ( 23) 2442 -2455
5
2021