Coarse-grained simulations of protein aggregation

Methods Mol Biol. 2012:899:453-70. doi: 10.1007/978-1-61779-921-1_27.

Abstract

Protein aggregation is believed to be responsible for a number of human diseases and limits the yields of pharmaceutical proteins during production. Computer simulations can be used to develop novel experimentally testable hypotheses pertaining to aggregation. While all-atom simulations with explicit solvent are too computationally intensive to address the multitude of relevant time scales, coarse-grained models make it possible to observe the transition of monomers to an equilibrium containing aggregates. Here, we provide the reader with background information and a list of steps for setting up, performing, and analyzing computer simulations of aggregating coarse-grained (CG) proteins.

MeSH terms

  • Algorithms
  • Computer Simulation*
  • Humans
  • Models, Molecular*
  • Molecular Dynamics Simulation
  • Protein Conformation
  • Protein Folding
  • Proteins / chemistry*
  • Solvents / chemistry

Substances

  • Proteins
  • Solvents