Extension of the SUGRES-1P Coarse-Grained Model of Polysaccharides to Heparin.

ABSTRACT: Heparin is an unbranched periodic polysaccharide composed of negatively charged monomers and involved in key biological processes, including anticoagulation, angiogenesis, and inflammation. Its structure and dynamics have been studied extensively using experimental as well as theoretical approaches. The conventional approach of computational chemistry applied to the analysis of biomolecules is all-atom molecular dynamics, which captures the interactions of individual atoms by solving Newton's equation of motion. An alternative is molecular dynamics simulations using coarse-grained models of biomacromolecules, which offer a reduction of the representation and consequently enable us to extend the time and size scale of simulations by orders of magnitude. In this work, we extend the UNIfied C

SUBMITTER: Danielsson A 

PROVIDER: S-EPMC10500997 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature