Dynamically consistent coarse-grain simulation model of chemically specific polymer melts via friction parameterization.

ABSTRACT: Coarse-grained (CG) models of polymers involve grouping many atoms in an all-atom (AA) representation into single sites to reduce computational effort yet retain the hierarchy of length and time scales inherent to macromolecules. Parameterization of such models is often via "bottom-up" methods, which preserve chemical specificity but suffer from artificially accelerated dynamics with respect to the AA model from which they were derived. Here, we study the combination of a bottom-up CG model with a dissipative potential as a means to obtain a chemically specific and dynamically correct model. We generate the conservative part of the force-field using the iterative Boltzmann inversion (IBI) method, which seeks to recover the AA structure. This is augmented with the dissipative Langevin therm

SUBMITTER: Johnson LC 

PROVIDER: S-EPMC10075510 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature