The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Simulation of activation free energies in molecular systems
Abstract
A method is presented for determining activation free energies in complex molecular systems. The method relies on knowledge of the minimum energy path and bases the activation free energy calculation on moving along this path from a minimum to a saddle point. Use is made of a local reaction coordinate which describes the advance of the reaction in each segment of the minimum energy path. The activation free energy is formulated as a sum of two terms. The first is due to the change in the local reaction coordinate between the endpoints of each segment of the path. The second is due to the change in direction of the minimum energy path between consecutive segments. Both contributions can be obtained by molecular dynamics simulations with a constraint on the local reaction coordinate. The method is illustrated by applying it to a model potential and to the C7eq to C7ax transition in the alanine dipeptide. It is found that the term due to the change of direction in the reaction path can make a substantial contribution to the activation free energy.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Reaction-rate theory: fifty years after Kramers
Hänggi, P., Talkner, P., & Borkovec, M. (1990) · Reviews of Modern Physics · doi:10.1103/revmodphys.62.251 · Cited by 6,154
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Metadata
- Authors
- Neria, E., Fischer, S., & Karplus, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1996-08-01
- Volume
- 105
- Issue
- 5
- Pages
- 1902-1921
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2028702957
- Cited by
- 1,322
- References
- 2
- FWCI
- 13.05
- Type
- journal article
- Language
- en
- Open access
- closed
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- Neria, E., Fischer, S., & Karplus, M. (1996). Simulation of activation free energies in molecular systems. The Journal of Chemical Physics. https://doi.org/10.1063/1.472061
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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