Ontology highlight
ABSTRACT:
SUBMITTER: Towse CL
PROVIDER: S-EPMC4715459 | biostudies-literature | 2016 Jan
REPOSITORIES: biostudies-literature
Towse Clare-Louise CL Rysavy Steven J SJ Vulovic Ivan M IM Daggett Valerie V
Structure (London, England : 1993) 20160101 1
Most rotamer libraries are generated from subsets of the PDB and do not fully represent the conformational scope of protein side chains. Previous attempts to rectify this sparse coverage of conformational space have involved application of weighting and smoothing functions. We resolve these limitations by using physics-based molecular dynamics simulations to determine more accurate frequencies of rotameric states. This work forms part of our Dynameomics initiative and uses a set of 807 proteins ...[more]