Assembly of Stefin B into Polymorphic Oligomers Probed by Discrete Molecular Dynamics

J Chem Theory Comput. 2015 May 12;11(5):2355-66. doi: 10.1021/acs.jctc.5b00067.

Abstract

Assembly of an amyloidogenic protein stefin B into molten globule oligomers is studied by efficient discrete molecular dynamics. Consistent with in vitro findings, tetramers form primarily through dimer association, resulting in a decreased trimer abundance. Oligomers up to heptamers display elongated rod-like morphologies akin to protofibrils, whereas larger oligomers, decamers through dodecamers, form elongated, branched, as well as annular structures, providing structural insights into pore forming ability and toxicity of amyloidogenic proteins.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Cystatin B / chemistry*
  • Cystatin B / metabolism
  • Molecular Dynamics Simulation*
  • Protein Multimerization
  • Protein Structure, Tertiary
  • Static Electricity
  • Thermodynamics

Substances

  • Cystatin B