Article: Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes

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TitleDevelopment and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes
AuthorsHu, H1
Yang, W1
KeywordsCatalytic Proficiency
Enzyme Catalysis
Potential Of Mean Force
Transition State
Issue Date2009
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/theochem
CitationJournal Of Molecular Structure: Theochem, 2009, v. 898 n. 1-3, p. 17-30 [How to Cite?]
DOI: http://dx.doi.org/10.1016/j.theochem.2008.12.025
AbstractDetermining the free energies and mechanisms of chemical reactions in solution and enzymes is a major challenge. For such complex reaction processes, combined quantum mechanics/molecular mechanics (QM/MM) method is the most effective simulation method to provide an accurate and efficient theoretical description of the molecular system. The computational costs of ab initio QM methods, however, have limited the application of ab initio QM/MM methods. Recent advances in ab initio QM/MM methods allowed accurate simulation of the free energies for reactions in solution and in enzymes and thus paved the way for broader applications of the ab initio QM/MM methods. We review here the theoretical developments and applications of the ab initio QM/MM methods, focusing on the determination of reaction path and the free energies of the reaction processes in solution and enzymes. © 2008 Elsevier B.V. All rights reserved.
ISSN0166-1280
2011 Impact Factor: 1.437
2011 SCImago Journal Rankings: 0.099
DOIhttp://dx.doi.org/10.1016/j.theochem.2008.12.025
ReferencesReferences in Scopus
DC Field
Value
dc.contributor.authorHu, H
dc.contributor.authorYang, W
dc.date.accessioned2012-10-08T03:18:01Z
dc.date.available2012-10-08T03:18:01Z
dc.date.issued2009
dc.description.abstractDetermining the free energies and mechanisms of chemical reactions in solution and enzymes is a major challenge. For such complex reaction processes, combined quantum mechanics/molecular mechanics (QM/MM) method is the most effective simulation method to provide an accurate and efficient theoretical description of the molecular system. The computational costs of ab initio QM methods, however, have limited the application of ab initio QM/MM methods. Recent advances in ab initio QM/MM methods allowed accurate simulation of the free energies for reactions in solution and in enzymes and thus paved the way for broader applications of the ab initio QM/MM methods. We review here the theoretical developments and applications of the ab initio QM/MM methods, focusing on the determination of reaction path and the free energies of the reaction processes in solution and enzymes. © 2008 Elsevier B.V. All rights reserved.
dc.description.natureLink_to_subscribed_fulltext
dc.identifier.citationJournal Of Molecular Structure: Theochem, 2009, v. 898 n. 1-3, p. 17-30 [How to Cite?]
DOI: http://dx.doi.org/10.1016/j.theochem.2008.12.025
dc.identifier.doihttp://dx.doi.org/10.1016/j.theochem.2008.12.025
dc.identifier.epage30
dc.identifier.issn0166-1280
2011 Impact Factor: 1.437
2011 SCImago Journal Rankings: 0.099
dc.identifier.issue1-3
dc.identifier.scopuseid_2-s2.0-60749119131
dc.identifier.spage17
dc.identifier.urihttp://hdl.handle.net/10722/168362
dc.identifier.volume898
dc.languageeng
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/theochem
dc.publisher.placeNetherlands
dc.relation.ispartofJournal of Molecular Structure: THEOCHEM
dc.relation.referencesReferences in Scopus
dc.subjectCatalytic Proficiency
dc.subjectEnzyme Catalysis
dc.subjectPotential Of Mean Force
dc.subjectTransition State
dc.titleDevelopment and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes
dc.typeArticle
Author Affiliations
  1. Duke University