Equipotential contours of the PES of the
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Equipotential contours of the PES of the reaction in aqueous solution calculated by the EE-MCMM method. The minimum free energy path is shown as a dashed curve.

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  • Equipotential contours of the PES of the reaction in aqueous solution calculated by the EE-MCMM method. The minimum free energypath is shown as a dashed curve.

  • (b) Equipotential contours of the difference betweenthe PESs calculated by the EE-MCMM and directmethods. Notice that the EE-MCMM representationobtained from gas-phase calculations is accuratefor this liquid-phase reaction to 1 kcal/mol or better over a wide swath.

  • Figure provided by Masahiro Higashi and Donald G. Truhlar,

  • Department of Chemistry and Supercomputing Institute,

  • University of Minnesota.

Toward Accurate Potentials for Condensed-Phase Chemical Reactions:

Electrostatically Embedded Multi-Configuration Molecular Mechanics

Masahiro Higashi and Donald G. Truhlar

Feb. 6, 2008

Combined quantum mechanical and molecular mechanical

(QM/MM) methods have provided powerful means for studying

chemical reactions in condensed phases such as liquids,

enzymes, and solids. In these approaches, the reaction center

is described quantum mechanically, while the surroundings are

treated by using a molecular mechanics force field. However,

the high computational cost of quantum mechanical (QM)

calculations prevents carrying out QM/MM molecular dynamics

simulations with reliable accuracy and adequate sampling.

In order to reduce the computational cost of the QM calculation,

we* have developed a new method called electrostatically

embedded multi-configuration molecular mechanics (EE-MCMM)

for generating global potential energy surfaces (PESs) in the

presence of an electrostatic potential. MCMM describes the

global PES of a condensed-phase reaction with electronic structure information, in particular energies and partial charge distributions, obtained in the gas phase at selected geometries. Because this new method is efficient, high-level QM calculations can be used in QM/MM methods.

The result is a key step toward studying chemical reactions in

condensed phases with high accuracy.

*Masahiro Higashi and Donald G. Truhlar, “Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the

Combined Density Functional and Molecular Mechanical Method,” Journal of Chemical Theory and Computation, to be published.


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