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- W2029507191 abstract "We present a theory of rare events and derive an algorithm to obtain rates from postprocessing the numerical data of a free energy calculation and the corresponding committor analysis. The formalism is based on the division of the saddle region of the free energy profile of the rare event into two adjacent segments called saddle domains. The method is built on sampling the dynamics within these regions: auxiliary rate constants are defined for the saddle domains and the absolute forward and backward rates are obtained by proper reweighting. We call our approach divided saddle theory (DST). An important advantage of our approach is that it requires only standard computational techniques which are available in most molecular dynamics codes. We demonstrate the potential of DST numerically on two examples: rearrangement of alanine-dipeptide (CH3CO-Ala-NHCH3) conformers and the intramolecular Cope reaction of the fluxional barbaralane molecule." @default.
- W2029507191 created "2016-06-24" @default.
- W2029507191 creator A5012453189 @default.
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- W2029507191 date "2014-02-10" @default.
- W2029507191 modified "2023-10-07" @default.
- W2029507191 title "Divided Saddle Theory: A New Idea for Rate Constant Calculation" @default.
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- W2029507191 doi "https://doi.org/10.1021/ct400970y" @default.
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