A new protein nucleic-acid coarse-grained force field based on the UNRES and NARES-2P force fields.

ABSTRACT: Based on the coarse-grained UNRES and NARES-2P models of proteins and nucleic acids, respectively, developed in our laboratory, in this work we have developed a coarse-grained model of systems containing proteins and nucleic acids. The UNRES and NARES-2P effective energy functions have been applied to the protein and nucleic-acid components of a system, respectively, while protein-nucleic-acid interactions have been described by the respective coarse-grained potentials developed in our recent work (Yin et al., J. Chem Theory Comput. 2015, 11, 1792). The Debye-Hückel screening has been applied to the electrostatic-interaction energy between the phosphate groups and charged amino-acid side chains. The model has been integrated into the UNRES package for coarse-grained molecular dynamics simu

SUBMITTER: Sieradzan AK 

PROVIDER: S-EPMC6487257 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature