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- Publisher Website: 10.1063/1.4887340
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- PMID: 25084882
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Article: Combine Umbrella Sampling with Integrated Tempering Method for Efficient and Accurate Calculation of Free Energy Changes of Complex Energy Surface
Title | Combine Umbrella Sampling with Integrated Tempering Method for Efficient and Accurate Calculation of Free Energy Changes of Complex Energy Surface |
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Authors | |
Issue Date | 2014 |
Publisher | AIP Publishing LLC. The Journal's web site is located at https://aip.scitation.org/journal/jcp |
Citation | Journal of Chemical Physics, 2014, v. 141 n. 4, article no. 044108 How to Cite? |
Abstract | Umbrella sampling is an efficient method for the calculation of free energy changes of a system along well-defined reaction coordinates. However, when there exist multiple parallel channels along the reaction coordinate or hidden barriers in directions perpendicular to the reaction coordinate, it is difficult for conventional umbrella sampling to reach convergent sampling within limited simulation time. Here, we propose an approach to combine umbrella sampling with the integrated tempering sampling method. The umbrella sampling method is applied to chemically more relevant degrees of freedom that possess significant barriers. The integrated tempering sampling method is used to facilitate the sampling of other degrees of freedom which may possess statistically non-negligible barriers. The combined method is applied to two model systems, butane and ACE-NME molecules, and shows significantly improved sampling efficiencies as compared to standalone conventional umbrella sampling or integrated tempering sampling approaches. Further analyses suggest that the enhanced performance of the new method come from the complemented advantages of umbrella sampling with a well-defined reaction coordinate and integrated tempering sampling in orthogonal space. Therefore, the combined approach could be useful in the simulation of biomolecular processes, which often involves sampling of complex rugged energy landscapes. |
Persistent Identifier | http://hdl.handle.net/10722/200501 |
ISSN | 2023 Impact Factor: 3.1 2023 SCImago Journal Rankings: 1.101 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Yang, M | - |
dc.contributor.author | Yang, L | - |
dc.contributor.author | Gao, Y | - |
dc.contributor.author | Hu, H | - |
dc.date.accessioned | 2014-08-21T06:48:45Z | - |
dc.date.available | 2014-08-21T06:48:45Z | - |
dc.date.issued | 2014 | - |
dc.identifier.citation | Journal of Chemical Physics, 2014, v. 141 n. 4, article no. 044108 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10722/200501 | - |
dc.description.abstract | Umbrella sampling is an efficient method for the calculation of free energy changes of a system along well-defined reaction coordinates. However, when there exist multiple parallel channels along the reaction coordinate or hidden barriers in directions perpendicular to the reaction coordinate, it is difficult for conventional umbrella sampling to reach convergent sampling within limited simulation time. Here, we propose an approach to combine umbrella sampling with the integrated tempering sampling method. The umbrella sampling method is applied to chemically more relevant degrees of freedom that possess significant barriers. The integrated tempering sampling method is used to facilitate the sampling of other degrees of freedom which may possess statistically non-negligible barriers. The combined method is applied to two model systems, butane and ACE-NME molecules, and shows significantly improved sampling efficiencies as compared to standalone conventional umbrella sampling or integrated tempering sampling approaches. Further analyses suggest that the enhanced performance of the new method come from the complemented advantages of umbrella sampling with a well-defined reaction coordinate and integrated tempering sampling in orthogonal space. Therefore, the combined approach could be useful in the simulation of biomolecular processes, which often involves sampling of complex rugged energy landscapes. | - |
dc.language | eng | - |
dc.publisher | AIP Publishing LLC. The Journal's web site is located at https://aip.scitation.org/journal/jcp | - |
dc.relation.ispartof | Journal of Chemical Physics | - |
dc.rights | Copyright 2014 AIP Publishing LLC. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Journal of Chemical Physics, 2014, v. 141 n. 4, article no. 044108 and may be found at https://doi.org/10.1063/1.4887340 | - |
dc.title | Combine Umbrella Sampling with Integrated Tempering Method for Efficient and Accurate Calculation of Free Energy Changes of Complex Energy Surface | - |
dc.type | Article | - |
dc.identifier.email | Yang, M: mjyang@hku.hk | - |
dc.identifier.email | Hu, H: haohu@hku.hk | - |
dc.identifier.authority | Hu, H=rp00707 | - |
dc.description.nature | published_or_final_version | - |
dc.identifier.doi | 10.1063/1.4887340 | - |
dc.identifier.pmid | 25084882 | - |
dc.identifier.scopus | eid_2-s2.0-84905662453 | - |
dc.identifier.hkuros | 234704 | - |
dc.identifier.volume | 141 | - |
dc.identifier.issue | 4 | - |
dc.identifier.spage | article no. 044108 | - |
dc.identifier.epage | article no. 044108 | - |
dc.identifier.isi | WOS:000340712200016 | - |
dc.publisher.place | United States | - |
dc.identifier.issnl | 0021-9606 | - |