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• W2158084393 endingPage "1681" @default.
• W2158084393 startingPage "1672" @default.
• W2158084393 abstract "Path-based reaction coordinates constitute a valuable tool for free-energy calculations in complex processes. When a reference path is defined by means of collective variables, a nonconstant distance metric that incorporates the nonorthonormality of these variables should be taken into account. In this work, we show that, accounting for the correct metric tensor, these kind of variables can provide iso-hypersurfaces that coincide with the iso-committor surfaces and that activation free energies equal the value that would be obtained if the committor function itself were used as reaction coordinate. The advantages of the incorporation of the variable metric tensor are illustrated with the analysis of the enzymatic reaction catalyzed by isochorismate-pyruvate lyase. Hybrid QM/MM techniques are used to obtain the free energy profile and to analyze reactive trajectories initiated at the transition state. For this example, the committor histogram is peaked at 0.5 only when a variable metric tensor is incorporated in the definition of the path-based coordinate." @default.
• W2158084393 created "2016-06-24" @default.
• W2158084393 creator A5039401197 @default.
• W2158084393 creator A5082079166 @default.
• W2158084393 date "2014-07-01" @default.
• W2158084393 modified "2023-10-10" @default.
• W2158084393 title "Exploring chemical reactivity of complex systems with path-based coordinates: Role of the distance metric" @default.
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• W2158084393 doi "https://doi.org/10.1002/jcc.23673" @default.
• W2158084393 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24986052" @default.
• W2158084393 hasPublicationYear "2014" @default.
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