Recent advances in hardware and software have enabled increasingly long molecular
dynamics (MD) simulations of biomolecules, exposing certain limitations in the accuracy of …

The main protease (Mpro, 3CLpro) of SARS-CoV-2 is an attractive target in coronaviruses
because of its crucial involvement in viral replication and transcription. Here, we report on …

G-protein-coupled receptors (GPCRs) are eukaryotic integral membrane proteins that
modulate biological function by initiating cellular signalling in response to chemically …

We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular
dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) …

The outbreak of the triple mutant strain of severe acute respiratory syndrome coronavirus-2
(SARS-COV-2) was more virulent and pathogenic than its original strain. The viral triple …

Accurate and reliable calculation of protein–ligand binding affinities remains a hotbed of
computer-aided drug design research. Despite the potentially large impact FEP (free energy …

In molecular dynamics simulations, control over temperature and pressure is typically
achieved by augmenting the original system with additional dynamical variables to create a …

We present a reliable and accurate solution to the induced fit docking problem for protein–
ligand binding by combining ligand-based pharmacophore docking, rigid receptor docking …

SARS‐CoV‐2 is the causative agent for the ongoing COVID19 pandemic, and this virus
belongs to the Coronaviridae family. Like other members of this family, the virus possesses a …

The biomolecules in and around a living cell–proteins, nucleic acids, lipids and
carbohydrates–continuously sample myriad conformational states that are thermally …