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Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study
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10.1063/1.3506616
/content/aip/journal/jcp/134/1/10.1063/1.3506616
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/1/10.1063/1.3506616

Figures

Image of FIG. 1.
FIG. 1.

Structure of C120.

Image of FIG. 2.
FIG. 2.

The new sampling scheme.

Image of FIG. 3.
FIG. 3.

The constructed absorption spectrum.

Image of FIG. 4.
FIG. 4.

Plot of the red shift value of 260 snapshots: (a) ΔE vs ΔE 1 and (b) ΔE vs ΔE 2.

Image of FIG. 5.
FIG. 5.

The atom numbering of C120.

Image of FIG. 6.
FIG. 6.

The vectorized data of the correlation coefficients of between atoms and (a) PC1 and (b) PC2.

Image of FIG. 7.
FIG. 7.

Plot of 4000 points on the first and second principal component axes plane.

Image of FIG. 8.
FIG. 8.

Radial distribution function (RDF) between (a) the nitrogen atom of the amino group of C120 and the oxygen atom of water molecules, (b) the nitrogen atom of the amino group of C120 and hydrogen atoms of water molecules, (c) the oxygen atom of the carbonyl group of C120 and the oxygen atom of water molecules, and (d) the oxygen atom of the carbonyl group of C120 and hydrogen atoms of water molecules. Blue, yellow, and red lines represent the RDF of snapshots from ΔE 2 large, ΔE 2 medium, and ΔE 2 small. The black line represents the RDF of all snapshots.

Image of FIG. 9.
FIG. 9.

Typical snapshot structure of C120: (a) pyramidal amino group structure and (b) planar amino group structure.

Image of FIG. 10.
FIG. 10.

Snapshot structures chosen from QM/MM MD simulation: (a) C120 with pyramidal amino group structure and (b) C120 with planar amino group structure.

Image of FIG. 11.
FIG. 11.

Radial distribution function between the nitrogen atom of the amino group of C120 and (a) oxygen atom of water molecules and (b) hydrogen atom of water molecules. Blue and red lines correspond to C120 with pyramidal and planar amino groups, respectively.

Tables

Generic image for table
Table I.

The average and standard deviation of the total, solute molecule originated, and the solvent molecules originated solvation shift of the absorption spectra.

Generic image for table
Table II.

Correlation coefficients between the motion of the each atom in C120 molecule, and the first and second principal component (PC). The motion of each atom is decomposed in x, y, and z direction.

Generic image for table
Table III.

Correlation coefficients between typical motions of the C120 molecule and the first and second principal components.

Generic image for table
Table IV.

Correlation coefficients between the solvation shift of the absorption spectraand the principal component axes.

Generic image for table
Table V.

Correlation coefficients between the solvation shift of the absorption spectra and typical motions of C120.

Generic image for table
Table VI.

Correlation coefficients between the solvation shift of the absorption spectraand bond lengths of C120.

Generic image for table
Table VII.

Correlation coefficients between the solvation shift of the absorption spectra and the distance to the first peak of the radial distribution function between C120 and water in classical simulation.

Generic image for table
Table VIII.

The solvent shift values of two snapshot structures.

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/content/aip/journal/jcp/134/1/10.1063/1.3506616
2011-01-03
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/1/10.1063/1.3506616
10.1063/1.3506616
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