Reaction Coordinate-Free Approach to Recovering Kinetics from Potential-Scaled Simulations: Application of Kramers’ Rate Theory

Enhanced sampling techniques are used to increase the frequency of “rare events” during computer simulations of complex molecules. Although methods exist that allow accurate thermodynamics to be recovered from enhanced simulations, recovering kinetics proves to be more challenging. Here we present a...

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Veröffentlicht in:	The journal of physical chemistry. B 2016-08, Vol.120 (33), p.8600-8605
Hauptverfasser:	Frank, Aaron T, Andricioaei, Ioan
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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