Pseudo-Improper-Dihedral Model for Intrinsically Disordered Proteins

J Chem Theory Comput. 2020 Jul 14;16(7):4726-4733. doi: 10.1021/acs.jctc.0c00338. Epub 2020 Jun 12.

Abstract

We present a new coarse-grained Cα-based protein model with a nonradial multibody pseudo-improper-dihedral potential that is transferable, time-independent, and suitable for molecular dynamics. It captures the nature of backbone and side-chain interactions between amino acid residues by adapting a simple improper dihedral term for a one-bead-per-residue model. It is parameterized for intrinsically disordered proteins and applicable to simulations of such proteins and their assemblies on millisecond time scales.

MeSH terms

  • Databases, Protein
  • Intrinsically Disordered Proteins / chemistry*
  • Intrinsically Disordered Proteins / metabolism
  • Molecular Dynamics Simulation*
  • Static Electricity

Substances

  • Intrinsically Disordered Proteins