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Article: Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods

TitleFree energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods
Authors
Issue Date2008
PublisherAnnual Reviews. The Journal's web site is located at http://arjournals.annualreviews.org/loi/physchem
Citation
Annual Review Of Physical Chemistry, 2008, v. 59, p. 573-601 How to Cite?
AbstractCombined quantum mechanics/molecular mechanics (QM/MM) methods provide an accurate and efficient energetic description of complex chemical and biological systems, leading to significant advances in the understanding of chemical reactions in solution and in enzymes. Here we review progress in QM/MM methodology and applications, focusing on ab initio QM-based approaches. Ab initio QM/MM methods capitalize on the accuracy and reliability of the associated quantum-mechanical approaches, however, at a much higher computational cost compared with semiempirical quantum-mechanical approaches. Thus reaction-path and activation free-energy calculations based on ab initio QM/MM methods encounter unique challenges in simulation timescales and phase-space sampling. This review features recent developments overcoming these challenges and enabling accurate free-energy determination for reaction processes in solution and in enzymes, along with applications. Copyright © 2008 by Annual Reviews. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/168300
ISSN
2015 Impact Factor: 13.527
2015 SCImago Journal Rankings: 8.289
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorHu, Hen_US
dc.contributor.authorYang, Wen_US
dc.date.accessioned2012-10-08T03:17:14Z-
dc.date.available2012-10-08T03:17:14Z-
dc.date.issued2008en_US
dc.identifier.citationAnnual Review Of Physical Chemistry, 2008, v. 59, p. 573-601en_US
dc.identifier.issn0066-426Xen_US
dc.identifier.urihttp://hdl.handle.net/10722/168300-
dc.description.abstractCombined quantum mechanics/molecular mechanics (QM/MM) methods provide an accurate and efficient energetic description of complex chemical and biological systems, leading to significant advances in the understanding of chemical reactions in solution and in enzymes. Here we review progress in QM/MM methodology and applications, focusing on ab initio QM-based approaches. Ab initio QM/MM methods capitalize on the accuracy and reliability of the associated quantum-mechanical approaches, however, at a much higher computational cost compared with semiempirical quantum-mechanical approaches. Thus reaction-path and activation free-energy calculations based on ab initio QM/MM methods encounter unique challenges in simulation timescales and phase-space sampling. This review features recent developments overcoming these challenges and enabling accurate free-energy determination for reaction processes in solution and in enzymes, along with applications. Copyright © 2008 by Annual Reviews. All rights reserved.en_US
dc.languageengen_US
dc.publisherAnnual Reviews. The Journal's web site is located at http://arjournals.annualreviews.org/loi/physchemen_US
dc.relation.ispartofAnnual Review of Physical Chemistryen_US
dc.subject.meshComputer Simulationen_US
dc.subject.meshEnzymes - Chemistry - Metabolismen_US
dc.subject.meshModels, Biologicalen_US
dc.subject.meshQuantum Theoryen_US
dc.subject.meshSolutionsen_US
dc.subject.meshStatic Electricityen_US
dc.titleFree energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methodsen_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.doi10.1146/annurev.physchem.59.032607.093618en_US
dc.identifier.pmid18393679en_US
dc.identifier.scopuseid_2-s2.0-43949083733en_US
dc.identifier.volume59en_US
dc.identifier.spage573en_US
dc.identifier.epage601en_US
dc.identifier.isiWOS:000255723500023-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridHu, H=7404097564en_US
dc.identifier.scopusauthoridYang, W=35265650900en_US
dc.identifier.citeulike3979142-

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