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X-ray crystallography is the gold standard to resolve conformational ensembles that are significant for protein function, ligand discovery, and computational methods development. However, relevant conformational states may be missed at...

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We report a fast-track computationally-driven discovery of new SARS-CoV2 Main Protease M$pro inhibitors whose potency range from mM for initial non-covalent ligands to sub-μM for the final covalent compound (IC50=830...

, et al.. Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. Journal of Computational Chemistry, Wiley, 2017Wiley, , 121, pp.3997 -1920 Overall the paper proposes a full set of benchmarks that could be useful for force field developers. 3Introduction.