PMID: 11607654Apr 16, 1996Paper

Progress toward chemical accuracy in the computer simulation of condensed phase reactions

Proceedings of the National Academy of Sciences of the United States of America
P A BashP Hallstrom

Abstract

We describe a procedure for the generation of chemically accurate computer-simulation models to study chemical reactions in the condensed phase. The process involves (i) the use of a coupled semiempirical quantum and classical molecular mechanics method to represent solutes and solvent, respectively; (ii) the optimization of semiempirical quantum mechanics (QM) parameters to produce a computationally efficient and chemically accurate QM model; (iii) the calibration of a quantum/classical microsolvation model using ab initio quantum theory; and (iv) the use of statistical mechanical principles and methods to simulate, on massively parallel computers, the thermodynamic properties of chemical reactions in aqueous solution. The utility of this process is demonstrated by the calculation of the enthalpy of reaction in vacuum and free energy change in aqueous solution for a proton transfer involving methanol, methoxide, imidazole, and imidazolium, which are functional groups involved with proton transfers in many biochemical systems. An optimized semiempirical QM model is produced, which results in the calculation of heats of formation of the above chemical species to within 1.0 kcal/mol (1 kcal = 4.18 kJ) of experimental values. The ...Continue Reading

Citations

Mar 27, 2002·Journal of Computational Chemistry·Martin J Field
Feb 28, 1998·Biochimie·M A Cunningham, P A Bash
Sep 28, 2000·Current Opinion in Chemical Biology·T C Bruice, K Kahn
Nov 26, 2008·Natural Product Reports·Marc W van der Kamp, Adrian J Mulholland
Apr 25, 2002·Annual Review of Physical Chemistry·Jiali Gao, Donald G Truhlar
Aug 13, 2005·The Journal of Chemical Physics·Shlomit Jacobi, Roi Baer
Aug 30, 2000·Proceedings of the National Academy of Sciences of the United States of America·E Y LauT C Bruice
Jan 10, 2016·The Journal of Chemical Physics·Xiaoyao MaJuana Moreno
Mar 24, 2016·The Journal of Chemical Physics·Magnus SchwörerPaul Tavan
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Dec 12, 2007·Journal of Computational Chemistry·Sven LammersMarkus Meuwly
Feb 17, 2006·Physical Chemistry Chemical Physics : PCCP·Guilherme Menegon Arantes, Michel Loos
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Dec 26, 2001·Chemical Reviews·Modesto Orozco, F. Javier Luque
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Dec 12, 2012·The Journal of Physical Chemistry. B·Brian K RadakDarrin M York
Jul 21, 2006·The Journal of Physical Chemistry. B·P H KönigQ Cui

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