Ontology highlight
ABSTRACT:
SUBMITTER: Seo U
PROVIDER: S-EPMC6222877 | biostudies-literature | 2018 Sep
REPOSITORIES: biostudies-literature
Seo Udeok U Kim Ku-Jin KJ Kang Beom Sik BS
Molecules (Basel, Switzerland) 20180926 10
In this paper, a novel method to compute side chain conformational variations for a protein molecule tunnel (or channel) is proposed. From the conformational variations, we compute the flexibly deformed shapes of the initial tunnel, and present a way to compute the maximum size of the ligand that can pass through the deformed tunnel. By using the two types of graphs corresponding to amino acids and their side chain rotamers, the suggested algorithm classifies amino acids and rotamers which possi ...[more]