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- W2291504799 endingPage "044109" @default.
- W2291504799 startingPage "044109" @default.
- W2291504799 abstract "Reaction coordinates are widely used throughout chemical physics to model and understand complex chemical transformations. We introduce a definition of the natural reaction coordinate, suitable for condensed phase and biomolecular systems, as a maximally predictive one-dimensional projection. We then show that this criterion is uniquely satisfied by a dominant eigenfunction of an integral operator associated with the ensemble dynamics. We present a new sparse estimator for these eigenfunctions which can search through a large candidate pool of structural order parameters and build simple, interpretable approximations that employ only a small number of these order parameters. Example applications with a small molecule’s rotational dynamics and simulations of protein conformational change and folding show that this approach can filter through statistical noise to identify simple reaction coordinates from complex dynamics." @default.
- W2291504799 created "2016-06-24" @default.
- W2291504799 creator A5015946177 @default.
- W2291504799 creator A5032418986 @default.
- W2291504799 creator A5068372414 @default.
- W2291504799 date "2017-01-28" @default.
- W2291504799 modified "2023-10-02" @default.
- W2291504799 title "Identification of simple reaction coordinates from complex dynamics" @default.
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