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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
 
DOIhttp://dx.doi.org/10.1016/j.theochem.2008.12.025
 
ISI Accession Number IDWOS:000264947700004
 
ReferencesReferences in Scopus
 
DC FieldValue
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.isiWOS:000264947700004
 
dc.identifier.issn0166-1280
 
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
 
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Author Affiliations
  1. Duke University