HyRes: a coarse-grained model for multi-scale enhanced sampling of disordered protein conformations.

ABSTRACT: Efficient coarse-grained (CG) models can be coupled with atomistic force fields to accelerate the sampling of atomistic energy landscapes in the multi-scale enhanced sampling (MSES) framework. This approach may be particularly suitable for generating atomistic conformational ensembles of intrinsically disordered proteins (IDPs). While MSES is relatively robust to inherent CG artifacts, achieving optimal sampling efficiency requires CG modeling to generate the local and long-range fluctuations that are largely consistent with those at the atomistic level. Here, we describe a new hybrid resolution CG model (HyRes) for MSES simulations of disordered protein states, which is specifically designed to provide semi-quantitative secondary structure propensities together with a qualitative descript

SUBMITTER: Liu X 

PROVIDER: S-EPMC5729119 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature