92 citations · 224 across the 5 of their papers we have counts for
5 papers
Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects
Théo Jaffrelot Inizan, Thomas Plé, Olivier Adjoua +5
Deep-HP is a scalable extension of the \TinkerHP\ multi-GPUs molecular dynamics (MD) package enabling the use of Pytorch/TensorFlow Deep Neural Networks (DNNs) models. Deep-HP incr…
Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed Phase Molecular Dynamics Simulations
Sehr Naseem-Khan, Louis Lagardère, Christophe Narth +4
We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body polarizable force field to condensed phase Molecular Dynamics (MD) simulat…
Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation
L. El Khoury, Z. Jing, A. Cuzzolin +32
We report a fast-track computationally-driven discovery of new SARS-CoV2 Main Protease (M) inhibitors whose potency range from mM for initial non-covalent ligands to sub-$μ…
Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems
Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly +9
We present the extension of the Tinker-HP package (Lagardère et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamic…
The ion-deposited energy formulas and their applications for the interaction of various energetic ions with carbon nanostructures
Li-Ping Zheng, Jian-Qing Cao, Peng-Yu Ren +1
Based on Monte Carlo (MC) simulations of the interaction of energetic noble gas ions with carbon nanostructures, we have derived the ion-deposited energy formulas and their applica…