MSMBuilder2: Modeling conformational dynamics on the picosecond to millisecond scale

Kyle A. Beauchamp, Gregory R. Bowman, Thomas J. Lane, Lutz Maibaum, Imran S. Haque, Vijay S. Pande

Research output: Contribution to journalArticlepeer-review

286 Scopus citations

Abstract

Markov state models provide a framework for understanding the fundamental states and rates in the conformational dynamics of biomolecules. We describe an improved protocol for constructing Markov state models from molecular dynamics simulations. The new protocol includes advances in clustering, data preparation, and model estimation; these improvements lead to significant increases in model accuracy, as assessed by the ability to recapitulate equilibrium and kinetic properties of reference systems. A high-performance implementation of this protocol, provided in MSMBuilder2, is validated on dynamics ranging from picoseconds to milliseconds.

Original languageEnglish
Pages (from-to)3412-3419
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume7
Issue number10
DOIs
StatePublished - Oct 11 2011

Fingerprint

Dive into the research topics of 'MSMBuilder2: Modeling conformational dynamics on the picosecond to millisecond scale'. Together they form a unique fingerprint.

Cite this