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Møller–Plesset perturbation theory gradient in the generalized hybrid orbital quantum mechanical and molecular mechanical method
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10.1063/1.3329370
/content/aip/journal/jcp/132/8/10.1063/1.3329370
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/8/10.1063/1.3329370

Figures

Image of FIG. 1.
FIG. 1.

The C7e conformer of the alanine dipeptide with atomic labels in the definition of the CHARMM27 parameter set.

Image of FIG. 2.
FIG. 2.

X-ray structure of [2]rotaxane. The dimethyl-fumaramide (ball and stick) is treated at the QM level (MP2 or HF) while the rest is calculated at the MM level (C21 is the boundary atom).

Image of FIG. 3.
FIG. 3.

Optimized structure of the cAMP-dependent PKA. The atoms in the QM region are described as ball and stick.

Tables

Generic image for table
Table I.

Torsional angles in conformers of alanine dipeptide (, ).

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Table II.

Optimized bond length (angstrom) in the QM region of C7eq (, QM region:9C,10O, ).

Generic image for table
Table III.

Optimized length (angstrom) in the QM region of [2]Rotaxane .

Generic image for table
Table IV.

The structural parameters of cAMP-dependent PKA .

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/content/aip/journal/jcp/132/8/10.1063/1.3329370
2010-02-23
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Møller–Plesset perturbation theory gradient in the generalized hybrid orbital quantum mechanical and molecular mechanical method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/8/10.1063/1.3329370
10.1063/1.3329370
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