Extending the Martini 3 Coarse-Grained Force Field to Carbohydrates.

ABSTRACT: Carbohydrates play an essential role in a large number of chemical and biochemical processes. High structural diversity and conformational heterogeneity make it problematic to link their measurable properties to molecular features. Molecular dynamics simulations carried out at the level of classical force fields are routinely applied to study the complex processes occurring in carbohydrate-containing systems, while the usefulness of such simulations relies on the accuracy of the underlying theoretical model. In this article, we present the coarse-grained force field dedicated to glucopyranose-based carbohydrates and compatible with the recent version of the Martini force field (v. 3.0). The parameterization was based on optimizing bonded and nonbonded parameters with a reference to the all

SUBMITTER: Lutsyk V 

PROVIDER: S-EPMC9367002 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature