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Jaffrelot Inizan, Théo
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1

Advancing Force Fields Parameterization: A Directed Graph A..:

Chen, Gong ; Jaffrelot Inizan, Théo ; Plé, Thomas...
Journal of Chemical Theory and Computation.  20 (2024)  13 - p. 5558-5569 , 2024
Link: https://doi.org/10.1021/..
 
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2

Scalable hybrid deep neural networks/polarizable potentials..:

Jaffrelot Inizan, Théo ; Plé, Thomas ; Adjoua, Olivier...
Chemical Science.  14 (2023)  20 - p. 5438-5452 , 2023
Link: https://doi.org/10.1039/..
 
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3

Computationally driven discovery of SARS-CoV-2 Mproinhibito..:

El Khoury, Léa ; Jing, Zhifeng ; Cuzzolin, Alberto...
Chemical Science.  13 (2022)  13 - p. 3674-3687 , 2022
Link: https://doi.org/10.1039/..
 
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4

Accurate Deep Learning-Aided Density-Free Strategy for Many..:

Poier, Pier Paolo ; Jaffrelot Inizan, Théo ; Adjoua, Olivier..
The Journal of Physical Chemistry Letters.  13 (2022)  19 - p. 4381-4388 , 2022
Link: https://doi.org/10.1021/..
 
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5

High-resolution mining of the SARS-CoV-2 main protease conf..:

Jaffrelot Inizan, Théo ; Célerse, Frédéric ; Adjoua, Olivier...
Chemical Science.  12 (2021)  13 - p. 4889-4907 , 2021
Link: https://doi.org/10.1039/..
 
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6

Binding and 2D organization of arginine on Cu(1 1 0):

Totani, Roberta ; Méthivier, Christophe ; Costa, Dominique...
Applied Surface Science.  509 (2020)  - p. 144865 , 2020
Link: https://doi.org/10.1016/..
 
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7

Incorporating Neural Networks into the AMOEBA Polarizable F..:

Wang, Yanxing ; Inizan, Théo Jaffrelot ; Liu, Chengwen..
The Journal of Physical Chemistry B.  128 (2024)  10 - p. 2381-2388 , 2024
Link: https://doi.org/10.1021/..
 
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8

Routine Molecular Dynamics Simulations Including Nuclear Qu..:

Plé, Thomas ; Mauger, Nastasia ; Adjoua, Olivier...
Journal of Chemical Theory and Computation.  , 2023
Link: https://doi.org/10.1021/..
 
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9

How Robust Is the Reversible Steric Shielding Strategy for ..:

Gallarati, Simone ; Fabregat, Raimon ; Juraskova, Veronika..
The Journal of Organic Chemistry.  87 (2022)  14 - p. 8849-8857 , 2022
Link: https://doi.org/10.1021/..
 
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10

An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD)..:

Célerse, Frédéric ; Inizan, Théo Jaffrelot ; Lagardère, Louis...
Journal of Chemical Theory and Computation.  18 (2022)  2 - p. 968-977 , 2022
Link: https://doi.org/10.1021/..
 
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11

Interfacial Water Many-Body Effects Drive Structural Dynami..:

El Ahdab, Dina ; Lagardère, Louis ; Inizan, Théo Jaffrelot...
The Journal of Physical Chemistry Letters.  12 (2021)  26 - p. 6218-6226 , 2021
Link: https://doi.org/10.1021/..
 
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12

Tinker-HP: Accelerating Molecular Dynamics Simulations of L..:

Adjoua, Olivier ; Lagardère, Louis ; Jolly, Luc-Henri...
Journal of Chemical Theory and Computation.  17 (2021)  4 - p. 2034-2053 , 2021
Link: https://doi.org/10.1021/..
 
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13

Advancing Large-Scale Molecular Dynamics through Machine Le..:

Jaffrelot Inizan, Théo
NNT: 2023SORUS423.  , 2023
Link: https://theses.hal.scien..
 
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14

Scalable hybrid deep neural networks/polarizable potentials..:

Jaffrelot Inizan, Théo ; Plé, Thomas ; Adjoua, Olivier...
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10208042/.  , 2023
Link: http://www.ncbi.nlm.nih...
 
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15

Advancing Large-Scale Molecular Dynamics through Machine Le..:

Jaffrelot Inizan, Théo
http://www.theses.fr/2023SORUS423/document.  , 2023
Link: http://www.theses.fr/202..
 
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