: Adapting Biomolecular Simulation Pipelines for Polymers with , , and .

Molecular dynamics simulations are invaluable tools that provide both a molecular understanding and a means for the rational design of polymers. A key bottleneck in current polymer molecular dynamics simulations is the lack of a comprehensive and generalizable method that streamlines the preparation of simulations for novel polymer architectures and chemistries. Here, we present , a generalizable computational framework that leverages the GROMACS biomolecular simulation package for force field agnostic atomistic simulations of biocompatible and stimuli-responsive polymers.

The efficacy of the analgesic GlyT2 inhibitor, ORG25543, is determined by two connected allosteric sites.

Glycine Transporter 2 (GlyT2) inhibitors have shown considerable potential as analgesics for the treatment of neuropathic pain but also display considerable side effects. One potential source of side effects is irreversible inhibition. In this study, we have characterized the mechanism of ORG25543 inhibition of GlyT2 by first considering three potential ligand binding sites on GlyT2-the substrate site, the vestibule allosteric site and the lipid allosteric site.