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ABSTRACT:
SUBMITTER: Gapsys V
PROVIDER: S-EPMC9814727 | biostudies-literature | 2021 May
REPOSITORIES: biostudies-literature
Gapsys Vytautas V Yildirim Ahmet A Aldeghi Matteo M Khalak Yuriy Y van der Spoel David D de Groot Bert L BL
Communications chemistry 20210511 1
The accurate calculation of the binding free energy for arbitrary ligand-protein pairs is a considerable challenge in computer-aided drug discovery. Recently, it has been demonstrated that current state-of-the-art molecular dynamics (MD) based methods are capable of making highly accurate predictions. Conventional MD-based approaches rely on the first principles of statistical mechanics and assume equilibrium sampling of the phase space. In the current work we demonstrate that accurate absolute ...[more]