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A molecular dynamics study on the transport of a charged biomolecule in a polymeric adsorbent medium and its adsorption onto a charged ligand
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10.1063/1.3473930
/content/aip/journal/jcp/133/8/10.1063/1.3473930
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/8/10.1063/1.3473930

Figures

Image of FIG. 1.
FIG. 1.

A ball model of (a) the desmopressin molecule equilibrated in a bulk solution and its chemical structure and (b) the tilted top-down view of the porous polymeric dextran layer which is completely submerged in an aqueous solution and where agarose and water are not shown for visual clarity.

Image of FIG. 2.
FIG. 2.

Radial distributions from the desmopressin center of mass of the number densities of ligands, counterions, and sum of charges in locations , , and defined in the text and in Table I.

Image of FIG. 3.
FIG. 3.

Radial distributions from the desmopressin center of mass of the number densities of ligands, counterions, and sum of charges in locations , , and defined in the text and in Table I.

Image of FIG. 4.
FIG. 4.

Side views of the desmopressin molecule in locations , , and . The red, blue, yellow, and light gray beads represent O, N, S, and H atoms, respectively, and the dark grey beads represent C atoms or CH, , and pseudoatoms.

Image of FIG. 5.
FIG. 5.

Distributions of the (a) number of B4 beads, ligands, and counterions, (b) number of pore openings, and (c) pore volume along (which represents the direction of net transport) in location . Pores of different radii are categorized based on the size ranges shown on the figures.

Image of FIG. 6.
FIG. 6.

Distributions of the (a) number of B4 beads, ligands, and counterions, (b) number of pore openings, and (c) pore volume along (which represents the direction of net transport) in location . Pores of different radii are categorized based on the size ranges shown on the figures.

Image of FIG. 7.
FIG. 7.

Distributions of the (a) number of B4 beads, ligands, and counterions, (b) number of pore openings, and (c) pore volume along (which represents the direction of net transport) in location . Pores of different radii are categorized based on the size ranges shown on the figures.

Image of FIG. 8.
FIG. 8.

Distributions of the (a) number of B4 beads, ligands, and counterions, (b) number of pore openings, and (c) pore volume along (which represents the direction of net transport) in location . Pores of different radii are categorized based on the size ranges shown on the figures.

Image of FIG. 9.
FIG. 9.

Cylindrical distributions of the number densities of ligands, counterions, and water molecules in locations , , and where the position of the C atom in the closest group and that of the desmopressin center of mass are indicated by the gray and black arrows, respectively.

Image of FIG. 10.
FIG. 10.

Cylindrical distributions of the number densities of ligands, counterions, and water molecules in locations , , and where the position of the C atom in the closest group and that of the desmopressin center of mass are indicated by the gray and black arrows, respectively.

Image of FIG. 11.
FIG. 11.

Side views of the desmopressin-ligand complex in the adsorbed states characterized as locations and .

Image of FIG. 12.
FIG. 12.

Radial distributions from the desmopressin center of mass of the numbers of dextran monomers, ligands, and counterions in the adsorbed states characterized as locations and .

Tables

Generic image for table
Table I.

Distances to the surface and to the closest ligand (d) from the desmopressin center of mass and the hydrodynamic radius and the radius of gyration of desmopressin at different locations along its transport pathway and at its adsorption site.

Generic image for table
Table II.

Effective mass transport coefficient, , of desmopressin at different locations along its transport pathway.

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/content/aip/journal/jcp/133/8/10.1063/1.3473930
2010-08-26
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A molecular dynamics study on the transport of a charged biomolecule in a polymeric adsorbent medium and its adsorption onto a charged ligand
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/8/10.1063/1.3473930
10.1063/1.3473930
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