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

TitleDevelopment and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes
Authors
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
Citation
Journal Of Molecular Structure: Theochem, 2009, v. 898 n. 1-3, p. 17-30 How to Cite?
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.
Persistent Identifierhttp://hdl.handle.net/10722/168362
ISSN
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorHu, Hen_US
dc.contributor.authorYang, Wen_US
dc.date.accessioned2012-10-08T03:18:01Z-
dc.date.available2012-10-08T03:18:01Z-
dc.date.issued2009en_US
dc.identifier.citationJournal Of Molecular Structure: Theochem, 2009, v. 898 n. 1-3, p. 17-30en_US
dc.identifier.issn0166-1280en_US
dc.identifier.urihttp://hdl.handle.net/10722/168362-
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.en_US
dc.languageengen_US
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/theochemen_US
dc.relation.ispartofJournal of Molecular Structure: THEOCHEMen_US
dc.subjectCatalytic Proficiencyen_US
dc.subjectEnzyme Catalysisen_US
dc.subjectPotential Of Mean Forceen_US
dc.subjectTransition Stateen_US
dc.titleDevelopment and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymesen_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.doi10.1016/j.theochem.2008.12.025en_US
dc.identifier.scopuseid_2-s2.0-60749119131en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-60749119131&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume898en_US
dc.identifier.issue1-3en_US
dc.identifier.spage17en_US
dc.identifier.epage30en_US
dc.identifier.isiWOS:000264947700004-
dc.publisher.placeNetherlandsen_US
dc.identifier.scopusauthoridHu, H=7404097564en_US
dc.identifier.scopusauthoridYang, W=7407757509en_US

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