Laboratoire de chimie théorique | LCT

• Article dans une revue

Biaxial strain effect in the room temperature formation of 2D diamond from graphene stacks

V. Rajaji, Riccardo Galafassi, Mohammad Hellani, Alexis Forestier, Flavio Siro Brigiano, Bruno Sousa Araújo, Agnès Piednoir, Hatem Diaf, Camille Maestre, Catherine Journet, Fabio Pietrucci, Antonio Gomes Souza Filho, Natalia del Fatti, Fabien Vialla, Alfonso San-Miguel

Carbon, 2025, 239, pp.120267. ⟨10.1016/j.carbon.2025.120267⟩. ⟨hal-05042390⟩

• 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⟩