Using Markov state models to study self-assembly

J Chem Phys. 2014 Jun 7;140(21):214101. doi: 10.1063/1.4878494.

Abstract

Markov state models (MSMs) have been demonstrated to be a powerful method for computationally studying intramolecular processes such as protein folding and macromolecular conformational changes. In this article, we present a new approach to construct MSMs that is applicable to modeling a broad class of multi-molecular assembly reactions. Distinct structures formed during assembly are distinguished by their undirected graphs, which are defined by strong subunit interactions. Spatial inhomogeneities of free subunits are accounted for using a recently developed Gaussian-based signature. Simplifications to this state identification are also investigated. The feasibility of this approach is demonstrated on two different coarse-grained models for virus self-assembly. We find good agreement between the dynamics predicted by the MSMs and long, unbiased simulations, and that the MSMs can reduce overall simulation time by orders of magnitude.

Publication types

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

MeSH terms

  • Markov Chains
  • Molecular Dynamics Simulation
  • Nanoparticles / chemistry*
  • Polymers / chemistry*
  • Protein Folding
  • Protein Structure, Tertiary
  • Proteins / chemistry*

Substances

  • Polymers
  • Proteins