Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5510783 | Current Opinion in Structural Biology | 2017 | 7 Pages |
Abstract
Collective variables are an important concept to study high-dimensional dynamical systems, such as molecular dynamics of macromolecules, liquids, or polymers, in particular to define relevant metastable states and state-transition or phase-transition. Over the past decade, a rigorous mathematical theory has been formulated to define optimal collective variables to characterize slow dynamical processes. Here we review recent developments, including a variational principle to find optimal approximations to slow collective variables from simulation data, and algorithms such as the time-lagged independent component analysis. Using these concepts, a distance metric can be defined that quantifies how slowly molecular conformations interconvert. Extensions and open questions are discussed.
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Authors
Frank Noé, Cecilia Clementi,