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Differential geometry based solvation model. III. Quantum formulation
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10.1063/1.3660212
/content/aip/journal/jcp/135/19/10.1063/1.3660212
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/19/10.1063/1.3660212

Figures

Image of FIG. 1.
FIG. 1.

The cross section of S profile for a diatomic system.

Image of FIG. 2.
FIG. 2.

Flowchart of the numerical solution of the coupled PDEs.

Image of FIG. 3.
FIG. 3.

Correlation between experimental data and the present optimized surface model with quantum correction (OSMQ) in solvation free energies of 24 small molecules.

Image of FIG. 4.
FIG. 4.

Illustration of surface electrostatic potentials of four small compounds at their corresponding isosurfaces S = 0.50. (a) Glycerol triacetate; (b) 1,1-diethoxyethane; (c) bis-2-chloroethyl ether; (d) dimethoxymethane.

Image of FIG. 5.
FIG. 5.

Correlation between experimental data51 and the present optimized surface model with quantum mechanics (OSMQ) in solvation free energies of 16 compounds.

Image of FIG. 6.
FIG. 6.

Illustration of surface electrostatic potentials of three compounds at their corresponding isosurfaces S = 0.50. (a) Phorbol; (b) Phorbol12,13-dibutyrate; (c) Staurosporine.

Tables

Generic image for table
Table I.

Solvation free energy (kcal/mol) and its decomposition.

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Table II.

Comparison of solvation free energies (kcal/mol) obtained from the present model and experimental data for 24 small molecules.

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Table III.

Solvation free energy (kcal/mol) decomposition for a set of 21 molecules.

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Table IV.

Comparison of free energies (kcal/mol) for 16 compounds.

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Table V.

Free energies (kcal/mol) for 16 compounds using structures from Pubchem data.

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Table VI.

Solvation free energies (kcal/mol) of 3 large molecules and corresponding CPU time.

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Table VII.

Comparison of total electrostatic energy (kcal/mol) and electrostatic solvation energy (kcal/mol) obtained with the partial charge approach and with the direct use of charge density.

Generic image for table
Table VIII.

Comparison of solvation energy components between present results (OSMQ) and those of Wang et al. (Ref. 75) for three small molecules.

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/content/aip/journal/jcp/135/19/10.1063/1.3660212
2011-11-18
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Differential geometry based solvation model. III. Quantum formulation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/19/10.1063/1.3660212
10.1063/1.3660212
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