92 citations · 153 across the 3 of their papers we have counts for
4 papers
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…
A Polarizable Water Potential Derived from a Model Electron Density
Joshua A. Rackers, Roseane R. Silva, Zhi Wang +1
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field…
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…
Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]
Luc-Henri Jolly, Alejandro Duran, Louis Lagardère +3
This living paper reviews the present High Performance Computing (HPC) capabilities of the Tinker-HP molecular modeling package. We focus here on the reference, double precision, m…