Fast, Accurate, and System-Specific Variable-Resolution Modeling of Proteins.

ABSTRACT: In recent years, a few multiple-resolution modeling strategies have been proposed, in which functionally relevant parts of a biomolecule are described with atomistic resolution, with the remainder of the system being concurrently treated using a coarse-grained model. In most cases, the parametrization of the latter requires lengthy reference all-atom simulations and/or the usage of off-shelf coarse-grained force fields, whose interactions have to be refined to fit the specific system under examination. Here, we overcome these limitations through a novel multiresolution modeling scheme for proteins, dubbed coarse-grained anisotropic network model for variable resolution simulations, or CANVAS. This scheme enables a user-defined modulation of the resolution level throughout the system struct

SUBMITTER: Fiorentini R 

PROVIDER: S-EPMC9976289 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature