Théo Jaffrelot Inizan Chercheur au Berkeley Lab et à University of California Berkeley

Identifiants chercheurs

IdHAL :

tjaffrel2

Présentation

My research is focused on leveraging deep learning, unsupervised data-driven tools, quantum mechanical models, statistical mechanics, mathematics and high-performance computing to address global challenges. My passion lies in fostering interdisciplinary collaborations and developing robust innovative solutions to high-stakes problems from drug design, passing by material discovery for climate change.

Publications

Article dans une revue (8)

Incorporating Neural Networks into the AMOEBA Polarizable Force Field X. Wang,T. Jaffrelot Inizan,C. Liu,J.-P. Piquemal,P. Ren Journal of Physical Chemistry B, 2024, ⟨10.1021/acs.jpcb.3c08166⟩ Article dans une revue hal-04288412v1
Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials Thomas Plé,Nastasia Mauger,Olivier Adjoua,Théo Jaffrelot Inizan,Louis Lagardèreet al. Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.2c01233⟩ Article dans une revue hal-03887583v1
An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems F. Célerse,T. Jaffrelot Inizan,L. Lagardère,O. Adjoua,P. Monmarchéet al. Journal of Chemical Theory and Computation, 2022, 18 (2), pp.968-977. ⟨10.1021/acs.jctc.1c01024⟩ Article dans une revue hal-03360596v1
Computationally driven discovery of SARS-CoV-2 M pro inhibitors: from design to experimental validation Léa El Khoury,Zhifeng Jing,Alberto Cuzzolin,Alessandro Deplano,Daniele Locoet al. Chemical Science, 2022, 13 (13), ⟨10.1039/d1sc05892d⟩ Article dans une revue hal-03361062v1
Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface Dina El Ahdab,Louis Lagardère,Theo Jaffrelot Inizan,Frédéric Célerse,Chengwen Liuet al. Journal of Physical Chemistry Letters, 2021, 12, pp.6218-6226. ⟨10.1021/acs.jpclett.1c01460⟩ Article dans une revue hal-03220156v1
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 Véryet al. Journal of Chemical Theory and Computation, 2021, 17 (4), pp.2034-2053. ⟨10.1021/acs.jctc.0c01164⟩ Article dans une revue hal-03179730v1
High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling Théo Jaffrelot Inizan,Frederic Célerse,Olivier Adjoua,Dina El Ahdab,Luc-Henri Jollyet al. Chemical Science, 2021, 12 (13), pp.4889-4907. ⟨10.1039/D1SC00145K⟩ Article dans une revue hal-02943694v1
Binding and 2D organization of arginine on Cu(1 1 0) Roberta Totani,Christophe Méthivier,Dominique Costa,Théo Jaffrelot Inizan,Claire-Marie Pradieret al. Applied Surface Science, 2020, 509, pp.144865. ⟨10.1016/j.apsusc.2019.144865⟩ Article dans une revue hal-03012685v1

Pré-publication, Document de travail (1)

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach G. Chen,T. Jaffrelot Inizan,T. Plé,L. Lagardère,Jean-Philip Piquemalet al. 2023 Pré-publication, Document de travail hal-04358188v1

Thèse (1)

Advancing Large-Scale Molecular Dynamics through Machine Learning Théo Jaffrelot Inizan Theoretical and/or physical chemistry. Sorbonne Université, 2023. English. ⟨NNT : 2023SORUS423⟩ Thèse tel-04391213v1