Jiali Gao, Mark A. Thompson's Combined Quantum Mechanical and Molecular Mechanical Methods PDF

By Jiali Gao, Mark A. Thompson

ISBN-10: 0841235902

ISBN-13: 9780841235908

Mixed quantum mechanical and molecular mechanical equipment is without doubt one of the so much promising methods for quantum mechanical calculations of chemical procedures in answer and in enzymes. This ebook presents an in-depth survey of the tools and functions of those mixed strategies in chemistry and biochemistry.

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Quant. Chem. 1996, 60, 1189.  Chem. Soc. 1997, 119, 5473. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1998. ch003 Department of Chemistry, State University of New York at Buffalo, Buffalo, NY 14260 The geometry of the water molecule in liquid water is computed using a hybrid ab initio molecular orbital­Monte Carlo (MC) simulation method at the HF/3­21G and HF/6­31G* level, and using a hybrid density functional­molecular dynamics (MD) technique with nonlocal exchange and correlation functionals.

Trans.  Lond. 1977, 278, 111.  A Microscopic Model for Calculations of Chemical Processes in Aqueous Solutions, Chem.  Lett. 1978, 55, 454.  Phys. Chem. 1979, 83, 1640.  An Inhomogeneous Self­Consistent Reaction Field Theory of Protein Core Effects.  Chem. Phys. 1981, 75, 3624.  Phys. Chem. 1982, 86, 2218.  Acad.  War. 1983, 55, 59.  Theoretical Examination of the S 2 Reaction Involving Chloride Ion and Methyl Chloride in the Gas Phase and Aqueous Solution, J.  Chem. Soc. 1985, 107, 154. Weiner, S.

Chem. 1996, 271, 10010. Fothergill, M . ; Warshel, A.  Chem. Soc. 1995, 117, 11619.  Biol. 1994, 1, 476. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1998. 34 (86) Fuxreiter, M .  Am. Chem. Soc. 1997, in press.  Am. Chem. Soc. 1996, 118, 11745.  Enzyme Mechanisms with Hybrid Quantum and Molecular Mechanical Potentials. 1.  Quant. Chem. 1996, 60, 1189.  Chem. Soc. 1997, 119, 5473. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1998. ch003 Department of Chemistry, State University of New York at Buffalo, Buffalo, NY 14260 The geometry of the water molecule in liquid water is computed using a hybrid ab initio molecular orbital­Monte Carlo (MC) simulation method at the HF/3­21G and HF/6­31G* level, and using a hybrid density functional­molecular dynamics (MD) technique with nonlocal exchange and correlation functionals.

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Combined Quantum Mechanical and Molecular Mechanical Methods by Jiali Gao, Mark A. Thompson


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