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- Publisher Website: 10.1146/annurev.physchem.59.032607.093618
- Scopus: eid_2-s2.0-43949083733
- PMID: 18393679
- WOS: WOS:000255723500023
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Article: Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods
Title | Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods |
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Authors | |
Keywords | Enzyme catalysis Enzyme proficiency Multiscale method Potential of mean force QM/MM Solution reaction |
Issue Date | 2008 |
Publisher | Annual 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? |
Abstract | Combined 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 Identifier | http://hdl.handle.net/10722/168300 |
ISSN | 2023 Impact Factor: 11.7 2023 SCImago Journal Rankings: 4.696 |
ISI Accession Number ID |
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 | 2012-10-08T03:17:14Z | - |
dc.date.available | 2012-10-08T03:17:14Z | - |
dc.date.issued | 2008 | en_US |
dc.identifier.citation | Annual Review Of Physical Chemistry, 2008, v. 59, p. 573-601 | en_US |
dc.identifier.issn | 0066-426X | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/168300 | - |
dc.description.abstract | Combined 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.language | eng | en_US |
dc.publisher | Annual Reviews. The Journal's web site is located at http://arjournals.annualreviews.org/loi/physchem | en_US |
dc.relation.ispartof | Annual Review of Physical Chemistry | en_US |
dc.subject | Enzyme catalysis | - |
dc.subject | Enzyme proficiency | - |
dc.subject | Multiscale method | - |
dc.subject | Potential of mean force | - |
dc.subject | QM/MM | - |
dc.subject | Solution reaction | - |
dc.subject.mesh | Computer Simulation | en_US |
dc.subject.mesh | Enzymes - Chemistry - Metabolism | en_US |
dc.subject.mesh | Models, Biological | en_US |
dc.subject.mesh | Quantum Theory | en_US |
dc.subject.mesh | Solutions | en_US |
dc.subject.mesh | Static Electricity | en_US |
dc.title | Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods | 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 | 10.1146/annurev.physchem.59.032607.093618 | en_US |
dc.identifier.pmid | 18393679 | en_US |
dc.identifier.scopus | eid_2-s2.0-43949083733 | en_US |
dc.identifier.volume | 59 | en_US |
dc.identifier.spage | 573 | en_US |
dc.identifier.epage | 601 | en_US |
dc.identifier.isi | WOS:000255723500023 | - |
dc.publisher.place | United States | en_US |
dc.identifier.scopusauthorid | Hu, H=7404097564 | en_US |
dc.identifier.scopusauthorid | Yang, W=35265650900 | en_US |
dc.identifier.citeulike | 3979142 | - |
dc.identifier.issnl | 0066-426X | - |