UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics.

ABSTRACT: A server implementation of the UNRES package (http://www.unres.pl) for coarse-grained simulations of protein structures with the physics-based UNRES model, coined a name UNRES server, is presented. In contrast to most of the protein coarse-grained models, owing to its physics-based origin, the UNRES force field can be used in simulations, including those aimed at protein-structure prediction, without ancillary information from structural databases; however, the implementation includes the possibility of using restraints. Local energy minimization, canonical molecular dynamics simulations, replica exchange and multiplexed replica exchange molecular dynamics simulations can be run with the current UNRES server; the latter are suitable for protein-structure prediction. The user-supplied input

SUBMITTER: Czaplewski C 

PROVIDER: S-EPMC6031057 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature