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A polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals
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10.1063/1.2992527
/content/aip/journal/jcp/129/15/10.1063/1.2992527
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/15/10.1063/1.2992527

Figures

Image of FIG. 1.
FIG. 1.

The shape of a unit negative MM-atom charge after expansion using partial wave orbitals and polarization by the QM system of a molecule when the charge is placed aligned (slightly off, to offset singularity in the potential) with the nuclear axis.

Image of FIG. 2.
FIG. 2.

The shape of a unit negative MM-atom charge after expansion using partial wave orbitals and polarization by the QM system of a molecule when the charge is placed along a perpendicular bisector to the nuclear axis.

Image of FIG. 3.
FIG. 3.

Angular correlations of a water dimer.

Tables

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Table I.

Normalized coefficients as obtained from variational approach.

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Table II.

Demonstrating the effect of -wave contribution: QM/MM results for the geometry of a water dimer using QM/MM[MT-BLYP] . [Coefficients and are given in their unnormalized form (inputs); the code normalizes them.]

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Table III.

QM, MM, and QM/MM results for the structure and binding energy of the water dimer.

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Table IV.

Results for the structural data of the hydrogen sulfide dimer.

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Table V.

The EA and IP of cofactor calculated with various partial wave expansions for the MM point charge.

Generic image for table
Table VI.

QM/MM interaction energy of (MM) and the heme (QM), evaluated with partial wave expansion for MM-atom charges up to - and -orbitals.

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/content/aip/journal/jcp/129/15/10.1063/1.2992527
2008-10-20
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/15/10.1063/1.2992527
10.1063/1.2992527
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