Calculating Iso-Committor Surfaces as Optimal Reaction Coordinates with Milestoning.
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ABSTRACT:
SUBMITTER: Elber R
PROVIDER: S-EPMC5531205 | biostudies-other | 2017 May
REPOSITORIES: biostudies-other
Publications
Calculating Iso-Committor Surfaces as Optimal Reaction Coordinates with Milestoning.
Elber Ron R Bello-Rivas Juan M JM Ma Piao P Cardenas Alfredo E AE Fathizadeh Arman A
Entropy (Basel, Switzerland) 20170511 5
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 an algorithm to compute efficiently a sequence of isocommittor surfaces. These surfaces are considered an optimal reaction coordinate. The algorithm analyzes Milestoning results to determine the comm ...[more]
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