• 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
  • Article dans une revue

AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: from the c-Kit Proto-oncogene to HIV-1

Dina El Ahdab, Louis Lagardère, Zeina Hobaika, Théo Jaffrelot Inizan, Frédéric Célerse, Nohad Gresh, Richard Maroun, Jean-Philip Piquemal

Long oligomer sequences, rich in guanine and cytosine, such as c-kit1 and the HIV-1 LTR-III sequence, are prevalent in oncogenes and retroviruses and play crucial roles in cancer. Understanding the conformational dynamics of such guanine quadruplexes and identifying druggable regions are therefore…

Journal of Chemical Information and Modeling, 2025, ⟨10.1101/2024.08.28.610081⟩. ⟨hal-04680598⟩

  • Article dans une revue

Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations

Narjes Ansari, Zhifeng Francis Jing, Antoine Gagelin, Florent Hédin, Félix Aviat, Jérôme Hénin, Jean-Philip Piquemal, Louis Lagardère

Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery which is critical for accelerating therapeutic development. Despite recent progresses in molecular dynamics (MD)…

Journal of Physical Chemistry Letters, 2025, 16, pp.4626-4634. ⟨10.1021/acs.jpclett.5c00683⟩. ⟨hal-04964833⟩

  • 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, Venkatram Vishwanath, Louis Lagardère, Jean-Philip Piquemal

We propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learning models for molecular simulation. Starting from Density Functional Theory (DFT), a "Jacob's Ladder"…

2025. ⟨hal-05030325⟩

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
1