• Chimie

Laboratoire de chimie théorique | LCT

LCT

  • Unité mixte de recherche

Publié le 23/04/2020 - Mis à jour le 16/12/2024

Équipes

Pôle 1 : Méthodes et outils pour la chimie quantique

Pôle 2 : Modélisation des systèmes complexes

Direction

  • Jean-Philip Piquemal

Direction adjointe

  • Alexis Markovits

Administration

Tutelle hébergeante

  • Sorbonne Université

Autres tutelles

  • Centre National de la Recherche Scientifique | CNRS

Publications

  1. Publications LCT

Publications sur HAL - Archive ouverte

Toutes les publications sur HAL
  • Pré-publication, Document de travail

A Foundation Model for Accurate Atomistic Simulations in Drug Design

Thomas Plé, Olivier Adjoua, Anouar Benali, Evgeny Posenitskiy, Corentin Villot, Louis Lagardère, Jean-Philip Piquemal

Neural network potentials now offer robust alternatives to electronic structure and empirical force fields computations for the on-the-fly production of the potential energy surfaces required in atomistic Molecular Dynamics (MD) simulations. However, widespread application in Chemistry and Biology…

2025. ⟨hal-05030352⟩

  • Pré-publication, Document de travail

Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals

Anouar Benali, Thomas Plé, Olivier Adjoua, Valay Agarawal, Thomas Applencourt, Marharyta Blazhynska, Raymond Clay Iii, Kevin Gasperich, Khalid Hossain, Jeongnim Kim, Christopher Knight, Jaron T. Krogel, Yvon Maday, Maxime Maria, Mathieu Montes, Ye Luo, Evgeny Posenitskiy, Corentin Villot, Venkat Vishwanath, Louis Lagardère, Jean-Philip Piquemal

We propose an end-to-end integrated strategy for the production of highly accurate quantum chemistry (QC) synthetic datasets aimed at deriving atomistic Foundation Machine Learning (ML) Models. We first present a GPU-accelerated QC database generation Exascale protocol able to produce the required…

2025. ⟨hal-05030325⟩

  • Article dans une revue

Transient subtraction: A control variate method for computing transport coefficients

Renato Spacek, Pierre Monmarché, Gabriel Stoltz

In molecular dynamics, transport coefficients measure the sensitivity of the invariant probability measure of the stochastic dynamics at hand with respect to some perturbation. They are typically computed using either the linear response of nonequilibrium dynamics, or the Green--Kubo formula. The…

Journal of Statistical Physics, 2025, 192 (4), pp.53. ⟨10.1007/s10955-025-03424-x⟩. ⟨hal-04744794⟩

  • Article dans une revue

The need to implement FAIR principles in biomolecular simulations

Rommie Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltran, Philip Biggin, Massimiliano Bonomi, Gregory Bowman, Richard Bryce, Giovanni Bussi, Paolo Carloni, David Case, Andrea Cavalli, Chia-En Chang, Thomas Cheatham, Margaret Cheung, Christophe Chipot, Lillian Chong, Preeti Choudhary, G. Andres Cisneros, Cecilia Clementi, Rosana Collepardo-Guevara, Peter Coveney, Roberto Covino, T. Daniel Crawford, Matteo Dal Peraro, Bert de Groot, Lucie Delemotte, Marco de Vivo, Jonathan Essex, Franca Fraternali, Jiali Gao, Josep Ll. Gelpí, Francesco Gervasio, Fernando González-Nilo, Helmut Grubmüller, Marina Guenza, Horacio Guzman, Sarah Harris, Teresa Head-Gordon, Rigoberto Hernandez, Adam Hospital, Niu Huang, Xuhui Huang, Gerhard Hummer, Javier Iglesias-Fernández, Jan Jensen, Shantenu Jha, Wanting Jiao, William Jorgensen, Shina Kamerlin, Syma Khalid, Charles Laughton, Michael Levitt, Vittorio Limongelli, Erik Lindahl, Kresten Lindorff-Larsen, Sharon Loverde, Magnus Lundborg, Yun Luo, F. Javier Luque, Charlotte Lynch, Alexander Mackerell, Alessandra Magistrato, Siewert Marrink, Hugh Martin, J. Andrew Mccammon, Kenneth Merz, Vicent Moliner, Adrian Mulholland, Sohail Murad, Athi Naganathan, Shikha Nangia, Frank Noe, Agnes Noy, Julianna Oláh, Megan O’mara, Mary Jo Ondrechen, Jose Onuchic, Alexey Onufriev, Sílvia Osuna, Giulia Palermo, Anna Panchenko, Sergio Pantano, Carol Parish, Michele Parrinello, Alberto Perez, Tomas Perez-Acle, Juan Perilla, B. Montgomery Pettitt, Adriana Pietropaolo, Jean-Philip Piquemal, Adolfo Poma, Matej Praprotnik, Maria Ramos, Pengyu Ren, Nathalie Reuter, Adrian Roitberg, Edina Rosta, Carme Rovira, Benoit Roux, Ursula Röthlisberger, Karissa Sanbonmatsu, Tamar Schlick, Alexey Shaytan, Carlos Simmerling, Jeremy Smith, Yuji Sugita, Katarzyna Świderek, Makoto Taiji, Peng Tao, D. Peter Tieleman, Irina Tikhonova, Julian Tirado-Rives, Iñaki Tuñón, Marc van der Kamp, David van der Spoel, Sameer Velankar, Gregory Voth, Rebecca Wade, Ariel Warshel, Valerie Vaissier Welborn, Stacey Wetmore, Travis Wheeler, Chung Wong, Lee-Wei Yang, Martin Zacharias, Modesto Orozco

This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necessity of a collaborative effort to create, establish, and sustain a database that allows findability, accessibility,…

Nature Methods, 2025, ⟨10.1038/s41592-025-02635-0⟩. ⟨hal-04663318⟩

Toutes les publications sur HAL

Contact details

Adresse physique

Laboratoire de Chimie Théorique, Campus Pierre et Marie Curie, Faculté des Sciences et Ingénierie - Sorbonne Université, Barre 12-13, 4e étage, 4 place Jussieu 75005 Paris
Adresse physique
Laboratoire de Chimie Théorique
Campus Pierre et Marie Curie
Faculté des Sciences et Ingénierie - Sorbonne Université
Barre 12-13, 4e étage
4 place Jussieu 75005 Paris
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