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J Chem Theory Comput. 2017 Jun 13;13(6):2440-2447. doi: 10.1021/acs.jctc.7b00182. Epub 2017 May 9.

tICA-Metadynamics: Accelerating Metadynamics by Using Kinetically Selected Collective Variables.

Author information

1
Department of Chemistry, Stanford University , 318 Campus Drive, Stanford, California 94305, United States.

Abstract

Metadynamics is a powerful enhanced molecular dynamics sampling method that accelerates simulations by adding history-dependent multidimensional Gaussians along selective collective variables (CVs). In practice, choosing a small number of slow CVs remains challenging due to the inherent high dimensionality of biophysical systems. Here we show that time-structure based independent component analysis (tICA), a recent advance in Markov state model literature, can be used to identify a set of variationally optimal slow coordinates for use as CVs for Metadynamics. We show that linear and nonlinear tICA-Metadynamics can complement existing MD studies by explicitly sampling the system's slowest modes and can even drive transitions along the slowest modes even when no such transitions are observed in unbiased simulations.

PMID:
28383914
DOI:
10.1021/acs.jctc.7b00182

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