Ontology highlight
ABSTRACT:
SUBMITTER: Schneider J
PROVIDER: S-EPMC7500467 | biostudies-literature | 2020
REPOSITORIES: biostudies-literature
Frontiers in molecular biosciences 20200904
Hybrid Molecular Mechanics/Coarse-Grained (MM/CG) simulations help predict ligand poses in human G protein-coupled receptors (hGPCRs), the most important protein superfamily for pharmacological applications. This approach allows the description of the ligand, the binding cavity, and the surrounding water molecules at atomistic resolution, while coarse-graining the rest of the receptor. Here, we present the Hybrid MM/CG Webserver (mmcg.grs.kfa-juelich.de) that automatizes and speeds up the MM/CG ...[more]