Calculating Iso-Committor Surfaces as Optimal Reaction Coordinates with Milestoning

Calculating Iso-Committor Surfaces as Optimal Reaction Coordinates with Milestoning

Reaction coordinates are vital tools for qualitative and quantitative analysis of molecular processes. They provide a simple picture of reaction progress and essential input for calculations of free energies and rates. Iso-committor surfaces are considered the optimal reaction coordinate. We present...

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Bibliographic Details
Main Authors: Ron Elber, Juan M. Bello-Rivas, Piao Ma, Alfredo E. Cardenas, Arman Fathizadeh
Format: Article
Language:English
Published: MDPI AG 2017-05-01
Series:Entropy
Subjects:
order parameter
molecular dynamics
milestones
reaction pathways
Online Access:http://www.mdpi.com/1099-4300/19/5/219

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