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Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains
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10.1063/1.3055594
/content/aip/journal/jcp/130/3/10.1063/1.3055594
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/3/10.1063/1.3055594

Figures

Image of FIG. 1.
FIG. 1.

Comparison of free energy changes upon particle insertion in the (a) all-particle and (b) density-dependent, implicit solvent cases. The density-dependent potential introduces a secondary free energy change due to the increase in local density of neighboring particles upon particle insertion. (Dashed and solid circles represent non-interacting and interacting solute particles, respectively.)

Image of FIG. 2.
FIG. 2.

Comparison of excess chemical potential in all-atom (solid line) and CG (circles) simulations. Left: B-type particles in solvent Z; right: C-type particles in solvent Z. The dashed lines demarcate errors of and are provided as a guide to compare the relative errors between the two CG potentials.

Image of FIG. 3.
FIG. 3.

Comparison of worst-fit solute RDF in all-atom (solid line) and CG (circles) simulations. Left: B-type particles in solvent Z; right: C-type particles in solvent Z.

Image of FIG. 4.
FIG. 4.

CG two-body term for local solute density [(—) A, (--) B, and C].

Image of FIG. 5.
FIG. 5.

CG one-body term as a function of local solute density (circles: A-type particles; squares: B-type particles; crosses: C-type particles).

Image of FIG. 6.
FIG. 6.

Worst case RDF reproduction for mixtures. Left side: A/B/Z mixture; right size: A/C/Z mixture (solid line: all-atom results; circles: DDIS results).

Image of FIG. 7.
FIG. 7.

Comparison of CG and all-atom excess chemical potential for mixtures, broken down by total solute density, . Left side: in A/B/Z mixtures. Right side: in A/C/Z mixtures (solid line: all-atom values; circles: ; squares: ; crosses: ).

Image of FIG. 8.
FIG. 8.

Worst case RDF reproduction for tetramers of solute particles (a) A-type, (b) B-type, (c) C-type (solid line: all-atom; circles: DDIS results).

Image of FIG. 9.
FIG. 9.

Comparison of CG and all-atom excess chemical potential for monomers, dimers, and tetramers as a function of solute density . (a) A-type, (b) B-type, (c) C-type (solid line: all-atom; circles: monomers; squares: dimers; crosses: tetramers).

Image of FIG. 10.
FIG. 10.

standard error (units of ) as a function of chain length for local DDIS and global density-dependent potentials (circles: local potential; squares: global potential).

Image of FIG. 11.
FIG. 11.

Comparison of C-C particle RDFs for all-atom, local potential, and global potential for C-type tetramers in solvent Z at (solid line: all-atom; circles: global potential; squares: local potential).

Image of FIG. 12.
FIG. 12.

All-atom (solid line) and CG (circles) for molecule.

Image of FIG. 13.
FIG. 13.

Comparison of measured transferabilities with and without mixture correction function for . Results indicate that parametrizing the self-interaction energy on the density of both particle types improves transferability, and that allowing the pure-component values to vary improves transferability even more (straight line: all-atom values; squares: original mixing rule; circles: modified mixing rule).

Tables

Generic image for table
Table I.

Parameters for solute types used in this work. B-type solute is solvent-philic, as indicated by the positive free energy of transfer. C-type is solvent-phobic, as indicated by a negative free energy of transfer.

Generic image for table
Table II.

Values of for systems of monomers , dimers , and tetramers for chains of A-, B-, and C-type solute particles.

Generic image for table
Table III.

Values of for systems of monomers , dimers , and tetramers for chains of A-, B-, and C-type solute particles.

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/content/aip/journal/jcp/130/3/10.1063/1.3055594
2009-01-21
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/3/10.1063/1.3055594
10.1063/1.3055594
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