The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
Open accessAbstract
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.
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Cited by
QM/MM Methods for Biomolecular Systems
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P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations
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Metadata
- Authors
- Hu, H., & Yang, W.
- Venue
- Annual Review of Physical Chemistry
- Publisher
- Annual Reviews
- Published
- 2008-05-01
- Volume
- 59
- Issue
- 1
- Pages
- 573-601
- ISSN
- 0066-426X (ISSN-L)
- 1545-1593
- OpenAlex
- W2152220941
- Cited by
- 433
- References
- 6
- FWCI
- 1.87
- Type
- journal article
- Language
- en
- Open access
- green
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- Hu, H., & Yang, W. (2008). Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods. Annual Review of Physical Chemistry. https://doi.org/10.1146/annurev.physchem.59.032607.093618
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