92 citations · 153 across the 3 of their papers we have counts for
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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-ph2021
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…