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Article: Elucidating solvent contributions to solution reactions with Ab initio QM/MM methods

TitleElucidating solvent contributions to solution reactions with Ab initio QM/MM methods
Authors
Issue Date2010
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/jpcbfk
Citation
Journal Of Physical Chemistry B, 2010, v. 114 n. 8, p. 2755-2759 How to Cite?
Abstract
Computer simulations of reaction processes in solution in general rely on the definition of a reaction coordinate and the determination of the thermodynamic changes of the system along the reaction coordinate. The reaction coordinate often is constituted of characteristic geometrical properties of the reactive solute species, while the contributions of solvent molecules are implicitly included in the thermodynamics of the solute degrees of freedoms. However, solvent dynamics can provide the driving force for the reaction process, and in such cases explicit description of the solvent contribution in the free energy of the reaction process becomes necessary. We report here a method that can be used to analyze the solvent contributions to the reaction activation free energies from the combined QM/MM minimum free-energy path simulations. The method was applied to the self-exchange SN2 reaction of CH3Cl + Cl-, showing that the importance of solvent-solute interactions to the reaction process. The results were further discussed in the context of coupling between solvent and solute molecules in reaction processes. © 2010 American Chemical Society.
Persistent Identifierhttp://hdl.handle.net/10722/132168
ISSN
2013 Impact Factor: 3.377
2013 SCImago Journal Rankings: 1.575
ISI Accession Number ID
Funding AgencyGrant Number
National Institutes of Health
HKU
Funding Information:

Financial support from the National Institutes of Health (to W.Y.) and HKU (seed funding to H.H.) is greatly appreciated.

References

 

Author Affiliations
  1. The University of Hong Kong
  2. Duke University
DC FieldValueLanguage
dc.contributor.authorHu, Hen_HK
dc.contributor.authorYang, Wen_HK
dc.date.accessioned2011-03-21T08:58:20Z-
dc.date.available2011-03-21T08:58:20Z-
dc.date.issued2010en_HK
dc.identifier.citationJournal Of Physical Chemistry B, 2010, v. 114 n. 8, p. 2755-2759en_HK
dc.identifier.issn1520-6106en_HK
dc.identifier.urihttp://hdl.handle.net/10722/132168-
dc.description.abstractComputer simulations of reaction processes in solution in general rely on the definition of a reaction coordinate and the determination of the thermodynamic changes of the system along the reaction coordinate. The reaction coordinate often is constituted of characteristic geometrical properties of the reactive solute species, while the contributions of solvent molecules are implicitly included in the thermodynamics of the solute degrees of freedoms. However, solvent dynamics can provide the driving force for the reaction process, and in such cases explicit description of the solvent contribution in the free energy of the reaction process becomes necessary. We report here a method that can be used to analyze the solvent contributions to the reaction activation free energies from the combined QM/MM minimum free-energy path simulations. The method was applied to the self-exchange SN2 reaction of CH3Cl + Cl-, showing that the importance of solvent-solute interactions to the reaction process. The results were further discussed in the context of coupling between solvent and solute molecules in reaction processes. © 2010 American Chemical Society.en_HK
dc.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/jpcbfken_HK
dc.relation.ispartofJournal of Physical Chemistry Ben_HK
dc.subject.meshCatalysis-
dc.subject.meshComputer Simulation-
dc.subject.meshEnzymes - chemistry - metabolism-
dc.subject.meshProtein Conformation-
dc.subject.meshQuantum Theory-
dc.titleElucidating solvent contributions to solution reactions with Ab initio QM/MM methodsen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1520-6106&volume=114&issue=8&spage=2755&epage=2759&date=2010&atitle=Elucidating+solvent+contributions+to+solution+reactions+with+ab+initio+QM/MM+methods-
dc.identifier.emailHu, H:haohu@hku.hken_HK
dc.identifier.authorityHu, H=rp00707en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/jp905886qen_HK
dc.identifier.pmid20121225en_HK
dc.identifier.scopuseid_2-s2.0-77749279961en_HK
dc.identifier.hkuros176617en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-77749279961&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume114en_HK
dc.identifier.issue8en_HK
dc.identifier.spage2755en_HK
dc.identifier.epage2759en_HK
dc.identifier.eissn1520-5207-
dc.identifier.isiWOS:000274842600025-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridHu, H=7404097564en_HK
dc.identifier.scopusauthoridYang, W=7407757509en_HK

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