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- Publisher Website: 10.1016/j.theochem.2008.12.025
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Article: Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes
Title | Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes |
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Authors | |
Keywords | Catalytic Proficiency Enzyme Catalysis Potential Of Mean Force Transition State |
Issue Date | 2009 |
Publisher | Elsevier 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? |
Abstract | Determining 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 Identifier | http://hdl.handle.net/10722/168362 |
ISSN | 2012 Impact Factor: 1.371 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
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dc.contributor.author | Hu, H | en_US |
dc.contributor.author | Yang, W | en_US |
dc.date.accessioned | 2012-10-08T03:18:01Z | - |
dc.date.available | 2012-10-08T03:18:01Z | - |
dc.date.issued | 2009 | en_US |
dc.identifier.citation | Journal Of Molecular Structure: Theochem, 2009, v. 898 n. 1-3, p. 17-30 | en_US |
dc.identifier.issn | 0166-1280 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/168362 | - |
dc.description.abstract | Determining 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.language | eng | en_US |
dc.publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/theochem | en_US |
dc.relation.ispartof | Journal of Molecular Structure: THEOCHEM | en_US |
dc.subject | Catalytic Proficiency | en_US |
dc.subject | Enzyme Catalysis | en_US |
dc.subject | Potential Of Mean Force | en_US |
dc.subject | Transition State | en_US |
dc.title | Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes | en_US |
dc.type | Article | en_US |
dc.identifier.email | Hu, H:haohu@hku.hk | en_US |
dc.identifier.authority | Hu, H=rp00707 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.doi | 10.1016/j.theochem.2008.12.025 | en_US |
dc.identifier.scopus | eid_2-s2.0-60749119131 | en_US |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-60749119131&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.volume | 898 | en_US |
dc.identifier.issue | 1-3 | en_US |
dc.identifier.spage | 17 | en_US |
dc.identifier.epage | 30 | en_US |
dc.identifier.isi | WOS:000264947700004 | - |
dc.publisher.place | Netherlands | en_US |
dc.identifier.scopusauthorid | Hu, H=7404097564 | en_US |
dc.identifier.scopusauthorid | Yang, W=7407757509 | en_US |
dc.identifier.issnl | 0166-1280 | - |