Publications by authors named "Thibaut Very"

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MassiveFold: unveiling AlphaFold's hidden potential with optimized and parallelized massive sampling.
Nessim Raouraoua, Claudio Mirabello, Thibaut Véry, Christophe Blanchet, Björn Wallner

Nat Comput Sci· November 2024

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Singular Interface Dynamics of the SARS-CoV-2 Delta Variant Explained with Contact Perturbation Analysis.
Aria Gheeraert, Laurent Vuillon, Laurent Chaloin, Olivier Moncorgé, Thibaut Very

J Chem Inf Model· June 2022

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Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols.
Marine Lebel, Thibaut Very, Eric Gloaguen, Benjamin Tardivel, Michel Mons

Int J Mol Sci· January 2022

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Ion Pair Supramolecular Structure Identified by ATR-FTIR Spectroscopy and Simulations in Explicit Solvent*.
Jeremy Donon, Sana Habka, Thibaut Very, Florence Charnay-Pouget, Michel Mons

Chemphyschem· December 2021

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Model protein excited states: MRCI calculations with large active spaces vs CC2 method.
Valérie Brenner, Thibaut Véry, Michael W Schmidt, Mark S Gordon, Sophie Hoyau

J Chem Phys· June 2021

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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, Thibaut Very

J Chem Theory Comput· April 2021

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Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems.
Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Thibaut Very

ArXiv· March 2021

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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, Benjamin Tardivel

Phys Chem Chem Phys· June 2019

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Photophysical properties of ruthenium(II) polypyridyl DNA intercalators: effects of the molecular surroundings investigated by theory.
Thibaut Véry, David Ambrosek, Miho Otsuka, Christophe Gourlaouen, Xavier Assfeld

Chemistry· September 2014

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Toward the understanding of the environmental effects on core ionizations.
Adèle D Laurent, Vitaly N Glushkov, Thibaut Very, Xavier Assfeld

J Comput Chem· June 2014

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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, Alex Boeglin

J Mol Model· March 2014

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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, Xavier Assfeld

J Phys Chem B· May 2013

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Insight on the interaction of polychlorobiphenyl with nucleic acid-base.
Soraya Abtouche, Thibaut Very, Antonio Monari, Meziane Brahimi, Xavier Assfeld

J Mol Model· February 2013

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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, Xavier Assfeld

Phys Chem Chem Phys· September 2012

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Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex.
Agisilaos Chantzis, Thibaut Very, Antonio Monari, Xavier Assfeld

J Chem Theory Comput· May 2012

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