Ontology highlight
ABSTRACT:
SUBMITTER: Sacquin-Mora S
PROVIDER: S-EPMC6685036 | biostudies-literature | 2019 Jul
REPOSITORIES: biostudies-literature
Journal of the Royal Society, Interface 20190710 156
Dynamics are a key feature of protein function, and this is especially true of gating residues, which occupy cavity or tunnel lining positions in the protein structure, and will reversibly switch between open and closed conformations in order to control the diffusion of small molecules within a protein's internal matrix. Earlier work on globins and hydrogenases have shown that these gating residues can be detected using a multiscale scheme combining all-atom classic molecular dynamics simulation ...[more]