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Theo Jaffrelot Inizan
Theo Jaffrelot Inizan
Postdoc, UC Berkeley & Lawrence Berkeley National Lab
Adresse e-mail validée de berkeley.edu - Page d'accueil
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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
O Adjoua, L Lagardère, LH Jolly, A Durocher, T Very, I Dupays, Z Wang, ...
Journal of chemical theory and computation 17 (4), 2034-2053, 2021
542021
High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling
TJ Inizan, F Célerse, O Adjoua, D El Ahdab, LH Jolly, C Liu, P Ren, ...
Chemical Science 12 (13), 4889-4907, 2021
392021
Computationally driven discovery of SARS-CoV-2 M pro inhibitors: from design to experimental validation
L El Khoury, Z Jing, A Cuzzolin, A Deplano, D Loco, B Sattarov, F Hédin, ...
Chemical science 13 (13), 3674-3687, 2022
262022
Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects
TJ Inizan, T Plé, O Adjoua, P Ren, H Gökcan, O Isayev, L Lagardère, ...
Chemical Science 14 (20), 5438-5452, 2023
212023
Accurate deep learning-aided density-free strategy for many-body dispersion-corrected density functional theory
PP Poier, T Jaffrelot Inizan, O Adjoua, L Lagardere, JP Piquemal
The Journal of Physical Chemistry Letters 13 (19), 4381-4388, 2022
192022
Interfacial water many-body effects drive structural dynamics and allosteric interactions in SARS-CoV-2 main protease dimerization interface
D El Ahdab, L Lagardère, TJ Inizan, F Célerse, C Liu, O Adjoua, LH Jolly, ...
The Journal of Physical Chemistry Letters 12 (26), 6218-6226, 2021
182021
Routine molecular dynamics simulations including nuclear quantum effects: from force fields to machine learning potentials
T Plé, N Mauger, O Adjoua, TJ Inizan, L Lagardère, S Huppert, ...
Journal of Chemical Theory and Computation 19 (5), 1432-1445, 2023
142023
An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems
F Célerse*, TJ Inizan*, L Lagardère, O Adjoua, P Monmarché, Y Miao, ...
Journal of Chemical Theory and Computation 18 (2), 968-977, 2022
102022
How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?
S Gallarati, R Fabregat, V Juraskova, TJ Inizan, C Corminboeuf
The Journal of Organic Chemistry 87 (14), 8849-8857, 2022
62022
Binding and 2D organization of arginine on Cu (1 1 0)
R Totani, C Méthivier, D Costa, TJ Inizan, CM Pradier, V Humblot
Applied Surface Science 509, 144865, 2020
52020
Incorporating Neural Networks into the AMOEBA Polarizable Force Field
Y Wang*, TJ Inizan*, C Liu, JP Piquemal, P Ren
32023
Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach
G Chen, T Jaffrelot Inizan, T Plé, L Lagardere, JP Piquemal, Y Maday
Journal of Chemical Theory and Computation, 2023
12023
High-resolution Molecular Dynamics Simulations of the Pyruvate Kinase Muscle Isoform 1 and 2 (PKM1/2)
Q Delobelle, T Jaffrelot-Inizan, OP Adjoua, L Lagardere, F Celerse, ...
bioRxiv, 2024.01. 07.574528, 2024
2024
Advancing Large-Scale Molecular Dynamics through Machine Learning
TJ Inizan
Sorbonne Université, 2023
2023
Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected DFT
PP Poier, TJ Inizan, O Adjoua, L Lagardere, JP Piquemal
arXiv preprint arXiv:2203.15739, 2022
2022
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