期刊
CHEMICAL PHYSICS LETTERS
卷 518, 期 -, 页码 109-113出版社
ELSEVIER
DOI: 10.1016/j.cplett.2011.10.054
关键词
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资金
- NSF [FRG-0804549, 1021883]
- DOE
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [804549] Funding Source: National Science Foundation
- Div Of Molecular and Cellular Bioscience
- Direct For Biological Sciences [1021883] Funding Source: National Science Foundation
A formalism is presented for investigating transition pathways and transition probabilities for rare events in complex systems. Specifically, we show how driven simulations may be used to calculate relative reaction rates between stable states by means of nonequilibrium work measurements. Our relation between equilibrium and nonequilibrium rates may further be optimized by means of bidirectional estimators. A simple proline system is used to numerically illustrate the results. (C) 2011 Elsevier B.V. All rights reserved.
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