Hybrid quantum and molecular mechanical

Gao, J., Hybrid Quantum and Molecular Mechanical Simulations An Alternative Avenue to Solvent Effects in Organic Chemistry. Accounts of Chemcal Research (1996) 29 298-305. 

Eurenius, K. R Chatfleld, D. C. Brooks, B. R. Hodoscek, M. Enzyme mechanisms with hybrid quantum and molecular mechanical potentials. I. Theoretical considerations, Int. J. Quant. Chem. 1996, 60, 1189-1200. 

Gao, J. (1996). Hybrid quantum and molecular mechanical simulations an alternative avenue to solvent effects in organic chemistry. Acc. Chem. Res. 29, 298-305... 

Ranganathan S, Gready JE. Hybrid quantum and molecular mechanical (QM/MM) studies of the pyruvate to L-lactate interconversion in L-lactate dehydrogenase. J Phys Chem B 1997 101 5614-5618. 

X. As.sfeld, N. Ferre. ind J. L. Rivail, Proceedings of the ACS Symposium - Methods and Applications of Hybrid Quantum and Molecular Mechanical Potentials , Las Vegas, Sept. 8-11, 1997, to be published. 

Numerous theoretical studies on both early and late transition metal SSCs have appeared in recent years covering nearly all aspects of the olefin polymerization process (for reviews, see Refs. 282 and 283). The employed methodologies include molecular mechanics (284-291), ah initio electronic structure methods (292-297), density functional studies (298-303), as well as various hybrid techniques (304-308), such as the combination of quantum and molecular mechanics (QM/MM). A detailed description of these studies is outside the scope of this article nevertheless, these theoretical investigations have played a major role in elucidating the elementary steps of olefin complexation, chain propagation, and chain termination as well as the mechanisms of stereocontrol in catalytic olefin polymerization. 

Acevedo O, Jorgensen WL (2010) Advances in quantum and molecular mechanical (QM/ MM) simulations for organic and enzymatic reactions. Acc Chem Res 43 142-151 Bands P, Jurecka P, Walter NG, Sponer J, Otyepka M (2009) Theoretical studies of RNA catalysis hybrid QM/MM methods and their comparison with MD and QM. Methods 49 202... 

Bakowies, D., Thiel, W. Hybrid models for combined quantum mechanical and molecular mechanical approaches. J. Phys. Chem. 100 (1996) 10580-10594. 

HYBRID QUANTUM-MECHANICAL AND MOLECULAR MECHANICAL METHODS... 

Quantum mechanics is essential for studying enzymatic processes [1-3]. Depending on the specific problem of interest, there are different requirements on the level of theory used and the scale of treatment involved. This ranges from the simplest cluster representation of the active site, modeled by the most accurate quantum chemical methods, to a hybrid description of the biomacromolecular catalyst by quantum mechanics and molecular mechanics (QM/MM) [1], to the full treatment of the entire enzyme-solvent system by a fully quantum-mechanical force field [4-8], In addition, the time-evolution of the macromolecular system can be modeled purely by classical mechanics in molecular dynamicssimulations, whereas the explicit incorporation... 

I. Antes, W. Thiel, On the Treatment of Link Atoms in Hybrid Methods, in Combined Quantum Mechanical and Molecular Mechanical Methods, J. Gao, M. A. Thompson (eds), American Chemical Society, Washington, DC, 1998, pp. 50-65. 

Gao, J. and Thompson, M. A.. Eds., 1998. Methods and Applications of Hybrid Quantum Mechanical and Molecular Mechanical Methods, ACS Symposium Series, Vol. 712. American Chemical Society Washington. DC. 

Quantum Mechanics and Molecular Mechanics. It is a general acronym for the hybrid method Self-Consistent Field... 

Garcia-Viloca M, JL Gao (2004) Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method. Theor. Chem. Acc. Ill (2-6) 280-286... 

Tu, Y. and Laaksonen A., On the effect of Lennard-Jones parameters on the quantum mechanical and molecular mechanical coupling in a hybrid molecular dynamics simulation of liquid water. J. Chem.Phys. (1999) 111 7519-7525. 

Duijnen, P.Th. van, Swart M. and Grozema F., QM/MM calculation of (hyper)polarizabilities with the DRFapproach., in Hybrid Quantum Mechanical and Molecular Mechanics Methods, J.Gao and M.A. Thompson, Editors. 1999, ACS Books Washington, DC. p. 220-232. 

Broo A, Pearl G, Zemer MC (1997) Development of a hybrid quantum chemical and molecular mechanics method with application to solvent effects on the electronic spectra of uracil and uracil derivatives. Journal of Physical Chemistry A 101 2478—2488. 

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