Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 13, Issue 6, Pages 2440-2447Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00182
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Funding
- NIH [R01 GM062868, U19 AI109662]
- [NSF-MCB-0954714]
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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.
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