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Article: Dual-topology/dual-coordinate free-energy simulation using QM/MM force field

TitleDual-topology/dual-coordinate free-energy simulation using QM/MM force field
Authors
Issue Date2005
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
The Journal Of Chemical Physics, 2005, v. 123 n. 4, p. 041102 How to Cite?
AbstractWe have developed a dual-topology/dual-coordinate free-energy simulation method for use with a QM/MM force field. By combining two parallel processes into one alchemical process, we are able to compute the double free-energy difference (delta deltaF) within a single simulation, which eliminates half of the expensive quantum-mechanical simulation in general. The method has been tested in computing the solvation free-energy differences of several molecular pairs and shows close agreement with experimental results.
Persistent Identifierhttp://hdl.handle.net/10722/168136
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorHu, Hen_US
dc.contributor.authorYang, Wen_US
dc.date.accessioned2012-10-08T03:15:31Z-
dc.date.available2012-10-08T03:15:31Z-
dc.date.issued2005en_US
dc.identifier.citationThe Journal Of Chemical Physics, 2005, v. 123 n. 4, p. 041102en_US
dc.identifier.issn0021-9606en_US
dc.identifier.urihttp://hdl.handle.net/10722/168136-
dc.description.abstractWe have developed a dual-topology/dual-coordinate free-energy simulation method for use with a QM/MM force field. By combining two parallel processes into one alchemical process, we are able to compute the double free-energy difference (delta deltaF) within a single simulation, which eliminates half of the expensive quantum-mechanical simulation in general. The method has been tested in computing the solvation free-energy differences of several molecular pairs and shows close agreement with experimental results.en_US
dc.languageengen_US
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_US
dc.relation.ispartofThe Journal of chemical physicsen_US
dc.subject.meshComputer Simulationen_US
dc.subject.meshModels, Chemicalen_US
dc.subject.meshQuantum Theoryen_US
dc.titleDual-topology/dual-coordinate free-energy simulation using QM/MM force fielden_US
dc.typeArticleen_US
dc.identifier.emailHu, H:haohu@hku.hken_US
dc.identifier.authorityHu, H=rp00707en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1063/1.1990113-
dc.identifier.pmid16095339en_US
dc.identifier.scopuseid_2-s2.0-34548086475en_US
dc.identifier.volume123en_US
dc.identifier.issue4en_US
dc.identifier.spage041102en_US
dc.identifier.isiWOS:000230991800002-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridHu, H=7404097564en_US
dc.identifier.scopusauthoridYang, W=7407757509en_US

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