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Molecular dynamics simulation of glycine zwitterion in aqueous solution
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10.1063/1.2352756
/content/aip/journal/jcp/125/11/10.1063/1.2352756
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/11/10.1063/1.2352756

Figures

Image of FIG. 1.
FIG. 1.

Definition of the atoms of the glycine zwitterion model.

Image of FIG. 2.
FIG. 2.

in system I (solid line), system II (dashed line), and system III (dotted line).

Image of FIG. 3.
FIG. 3.

Radial distribution functions of oxygen water atoms around H1 (a), H4 (b), and O1 (c). The solid line corresponds to radial distribution functions in system I, and the dashed and dotted lines to systems II and III, respectively.

Image of FIG. 4.
FIG. 4.

Radial distribution functions of atoms of Gly molecules around atoms of other Gly molecules in system II (dashed line) and system III (solid line): (a) , (b) , and (c) .

Image of FIG. 5.
FIG. 5.

Schematic representation of some approaches between Gly molecules. (a) Oxygen atoms of different Gly molecules bound to a hydrogen atom of a water molecule. (b) Oxygen atoms of different Gly molecules bound to hydrogen atoms of a water molecule. (c) Oxygen atom and hydrogen atom of group of different Gly molecules bound to the same water molecule. The rest of the molecules was ignored to simplify the scheme. See text for more details.

Image of FIG. 6.
FIG. 6.

Radial distribution functions of ions around different atoms of system III. (a) . (b) (solid line) and (dashed line). (c) . See text for more details.

Image of FIG. 7.
FIG. 7.

The function in system I (solid line), system II (dashed line), and system III (dotted line).

Image of FIG. 8.
FIG. 8.

The functions (a), (b), and (c) in system I (solid line), system II (dashed line), and system III (dotted line).

Tables

Generic image for table
Table I.

Hydration numbers for different atoms of Gly and water in the three systems.

Generic image for table
Table II.

Hydrogen bonds between the Gly and the water molecules, discriminated between donor and acceptor types.

Generic image for table
Table III.

Lifetimes of different atoms and molecules classified by system. See text for more details.

Generic image for table
Table IV.

Diffusion coefficient (in ) of different molecules and ions classified by system. See text for more details.

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/content/aip/journal/jcp/125/11/10.1063/1.2352756
2006-09-21
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulation of glycine zwitterion in aqueous solution
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/11/10.1063/1.2352756
10.1063/1.2352756
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