tICA-Metadynamics: Accelerating Metadynamics by using kinetically selected collective variables.
J Chem Theory Comput. 2017 Apr 06;:
Authors: M Sultan M, Pande VS
Metadynamics is a powerful enhanced molecular dynamics sampling method that accelerates simulations by adding history-dependent multi-dimensional 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 non-linear 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 [PubMed – as supplied by publisher]