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Dynamics simulation of the interaction between serine and water
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10.1063/1.4807004
/content/aip/journal/jcp/138/20/10.1063/1.4807004
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4807004

Figures

Image of FIG. 1.
FIG. 1.

Three DFT exchange-correlation functionals (PW91, RPBE, and HCTH) are used in the anhydrous serine simulation. The experimental data are listed for comparison.

Image of FIG. 2.
FIG. 2.

Two structures of the monohydrated serine. In structure A, the O atom of the HO forms a H-bond with the H atom of the –NH group. In structure B, the O atom of the HO forms a H-bond with the H atom of the –OH group.

Image of FIG. 3.
FIG. 3.

The simulated spectra of the two kinds of monohydrated serine. The spectra of the type A and B combinations are complementary with the peaks at 367, 423, and 448 cm.

Image of FIG. 4.
FIG. 4.

When the –NH and –OH groups of different serine molecules form H-bonds with the same O atom of the HO, the calculated spectrum cannot match the experimental spectrum.

Image of FIG. 5.
FIG. 5.

The superposition of the spectra of the type A and B combinations is summed with different ratios to indicate that both can coexist in the real system.

Tables

Generic image for table
Table I.

Bond lengths and angles for the anhydrous serine without H-bondings.

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Table II.

Assignment of anhydrous serine vibration modes with PW91 XC.

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Table III.

The details of the H-bonds involving HO in the two monohydrated serine models.

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Table IV.

Bond lengths and angles for the serine molecules without H-bondings in the two monohydrated models.

Generic image for table
Table V.

Assignment of monohydrated serine vibration modes with PW91 XC.

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/content/aip/journal/jcp/138/20/10.1063/1.4807004
2013-05-23
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dynamics simulation of the interaction between serine and water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4807004
10.1063/1.4807004
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