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Théo Jaffrelot Inizan

Chercheur au Berkeley Lab et à University of California Berkeley
91%
Libre accès
11
Documents
Affiliations actuelles
  • 563719
  • 82005
Identifiants chercheurs
  • IdHAL tjaffrel2
Contact
Site web
  • https://www.theojaffrelot.com/

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

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

X. Wang , T. Jaffrelot Inizan , C. Liu , Jean-Philip 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 Lagardère
Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.2c01233⟩
Article dans une revue hal-03887583v1

Computationally driven discovery of targeting SARS-CoV-2 Mpro inhibitors: from design to experimental validation

Léa El Khoury , Zhifeng Jing , Daniele Loco , Alberto Cuzzolin , Alessandro Deplano
Chemical Science, 2022, ⟨10.1039/D1SC05892D⟩
Article dans une revue hal-03361062v1
Image document

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. Monmarché
Journal of Chemical Theory and Computation, 2022, 18 (2), pp.968-977. ⟨10.1021/acs.jctc.1c01024⟩
Article dans une revue hal-03360596v1

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 Liu
Journal of Physical Chemistry Letters, 2021, 12, pp.6218-6226. ⟨10.1021/acs.jpclett.1c01460⟩
Article dans une revue hal-03220156v1
Image document

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 Véry
Journal of Chemical Theory and Computation, 2021, 17 (4), pp.2034-2053. ⟨10.1021/acs.jctc.0c01164⟩
Article dans une revue hal-03179730v1
Image document

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 Jolly
Chemical Science, 2021, 12 (13), pp.4889-4907. ⟨10.1039/D1SC00145K⟩
Article dans une revue hal-02943694v1
Image document

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

Roberta Totani , Christophe Méthivier , Dominique Costa , Théo Jaffrelot Inizan , Claire-Marie Pradier
Applied Surface Science, 2020, 509, pp.144865. ⟨10.1016/j.apsusc.2019.144865⟩
Article dans une revue hal-03012685v1