Variational Identification of Markovian Transition States

Variational Identification of Markovian Transition States

We present a method that enables the identification and analysis of conformational Markovian transition states from atomistic or coarse-grained molecular dynamics (MD) trajectories. Our algorithm is presented by using both analytical models and examples from MD simulations of the benchmark system he...

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Bibliographic Details
Main Authors:	Linda Martini, Adam Kells, Roberto Covino, Gerhard Hummer, Nicolae-Viorel Buchete, Edina Rosta
Format:	Article
Language:	English
Published:	American Physical Society 2017-09-01
Series:	Physical Review X
Online Access:	http://doi.org/10.1103/PhysRevX.7.031060

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