44 citations · 44 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2021★ 44 cited
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…
physics.chem-ph2018
gen.parRep: a first implementation of the Generalized Parallel Replica dynamics for the long time simulation of metastable biochemical systems
Florent Hédin, Tony Lelièvre
Metastability is one of the major encountered obstacle when performing long molecular dynamics simulations, and many methods were developed to address this challenge. The "Parallel…