On-the-path random walk sampling for efficient optimization of minimum free-energy path

2009 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:	Journal of computational chemistry. - 1984. - 30(2009), 11 vom: 30. Aug., Seite 1649-53
1. Verfasser:	Chen, Mengen (VerfasserIn)
Weitere Verfasser:	Yang, Wei
Format:	Online-Aufsatz
Sprache:	English
Veröffentlicht:	2009
Zugriff auf das übergeordnete Werk:	Journal of computational chemistry
Schlagworte:	Journal Article Cyclohexanecarboxylic Acids Cyclohexenes Chorismic Acid GI1BLY82Y1 prephenic acid Z66B98Z97I


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500			\|a Date Completed 30.09.2009
500			\|a Date Revised 19.11.2015
500			\|a published: Print
500			\|a ErratumIn: J Comput Chem. 2013 Oct 15;34(27):2400
500			\|a Citation Status MEDLINE
520			\|a 2009 Wiley Periodicals, Inc.
520			\|a A sampling method is proposed for the efficient acquisition of minimum free-energy path (MFEP). Here, the MFEP optimization is realized based on the sampling via single on-the-path random walk simulation. The present strategy naturally ensures the on-the-path structural continuity so that the MFEP optimization can be simplified and its efficiency can be improved as well
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650		7	\|a Cyclohexenes \|2 NLM
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