Optimal Solution to the Torsional Coefficient Fitting Problem in Force Field Parametrization.

ABSTRACT: Molecular modeling is an excellent tool for studying biological systems on the atomic scale. Depending on objects, which may be proteins, nucleic acids, or lipids, different force fields are recommended. The phospholipid bilayers constitute an example, in which behavior is extensively studied using molecular dynamics simulations due to limitations of experimental methods. The reliability of the results is strongly dependent on an appropriate description of these compounds. There are some deficiencies in the parametrization of intra- and intermolecular interactions that result in incorrect reproduction of phospholipid bilayer properties known from experimental studies, such as temperatures of phase transitions. Refinement of the force field parameters of nonbonded interactions present in th

SUBMITTER: Kania A 

PROVIDER: S-EPMC8041298 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature