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

Publication ,  Journal Article
Hu, H; Yang, W
Published in: Annual review of physical chemistry
January 2008

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.

Duke Scholars

Published In

Annual review of physical chemistry

DOI

EISSN

1545-1593

ISSN

0066-426X

Publication Date

January 2008

Volume

59

Start / End Page

573 / 601

Related Subject Headings

  • Static Electricity
  • Solutions
  • Quantum Theory
  • Models, Biological
  • Enzymes
  • Computer Simulation
  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0307 Theoretical and Computational Chemistry
 

Citation

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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, 59, 573–601. https://doi.org/10.1146/annurev.physchem.59.032607.093618
Hu, Hao, and Weitao Yang. “Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods.Annual Review of Physical Chemistry 59 (January 2008): 573–601. https://doi.org/10.1146/annurev.physchem.59.032607.093618.
Hu, Hao, and Weitao Yang. “Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods.Annual Review of Physical Chemistry, vol. 59, Jan. 2008, pp. 573–601. Epmc, doi:10.1146/annurev.physchem.59.032607.093618.

Published In

Annual review of physical chemistry

DOI

EISSN

1545-1593

ISSN

0066-426X

Publication Date

January 2008

Volume

59

Start / End Page

573 / 601

Related Subject Headings

  • Static Electricity
  • Solutions
  • Quantum Theory
  • Models, Biological
  • Enzymes
  • Computer Simulation
  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0307 Theoretical and Computational Chemistry