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• W2019217964 abstract "While a variety of double-ended transition state search methods have been developed, their relative performance in characterizing complex multistep pathways between structurally disparate molecular conformations remains unclear. Three such methods (doubly-nudged elastic band, a string method, and a growing string method) are compared for a series of benchmarks ranging from permutational isomerizations of the seven-atom Lennard-Jones cluster (LJ7) to highly cooperative LJ38 and LJ75 rearrangements, and the folding pathways of two peptides. A database of short paths between LJ13 local minima is used to explore the effects of parameters and suggest reasonable default values. Each double-ended method was employed within the framework of a missing connection network flow algorithm to construct more complicated multistep pathways. We find that in our implementation none of the three methods definitively outperforms the others, and that their relative effectiveness is strongly system and parameter dependent." @default.
• W2019217964 created "2016-06-24" @default.
• W2019217964 creator A5022301289 @default.
• W2019217964 creator A5027746139 @default.
• W2019217964 date "2007-10-02" @default.
• W2019217964 modified "2023-09-23" @default.
• W2019217964 title "Comparison of double-ended transition state search methods" @default.
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• W2019217964 doi "https://doi.org/10.1063/1.2767621" @default.
• W2019217964 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17919006" @default.
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