Folding and self-assembly of a small heterotetramer

J Chem Phys. 2014 Mar 14;140(10):105103. doi: 10.1063/1.4868140.

Abstract

Designed miniproteins offer a possibility to study folding and association of protein complexes, both experimentally and in silico. Using replica exchange molecular dynamics and the coarse-grain UNRES force field, we have simulated the folding and self-assembly of the heterotetramer BBAThet1, comparing it with that of the homotetramer BBAT1 which has the same size and ββα-fold. For both proteins, association of the tetramer precedes and facilitates folding of the individual chains.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Molecular Dynamics Simulation
  • Protein Folding
  • Protein Multimerization
  • Protein Structure, Secondary
  • Proteins / chemistry*
  • Temperature

Substances

  • Proteins