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A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations
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10.1063/1.2897759
/content/aip/journal/jcp/128/14/10.1063/1.2897759
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/14/10.1063/1.2897759

Figures

Image of FIG. 1.
FIG. 1.

Snapshot from a GLOB/ADMP molecular dynamics simulation. The solute (acetone) is treated at quantum mechanical level, while the remaining explicit solvent is modeled by molecular mechanics.

Image of FIG. 2.
FIG. 2.

(a) and (b) local density distribution for water (solid line) and chloroform (dashed line) at normal conditions [for water, 1116 SPC (Ref. 86) molecules; for chloroform (Ref. 77), ; cavity radius of ) evaluated at increasing distance from the cavity boundary along a radial direction (at the boundary surface, ]. In (b), dotted lines represent average densities. Classical MD simulations were carried out for about using the JERSEY (Ref. 87) program.

Image of FIG. 3.
FIG. 3.

Local density distribution of water at normal conditions (; ) evaluated at increasing distance from the boundary surface of an ellipsoid cavity, with semiaxes , , , containing 402 SPC water molecules, as obtained from a MD simulation using the JERSEY (Ref. 87) program.

Image of FIG. 4.
FIG. 4.

(a) Local electric field, , and (b) molecular orientation distributions for water with (dashed line) and without (solid line) the application of , evaluated at increasing distance from the cavity boundary along a radial direction (at the boundary surface, ). Results are based on MD simulations carried out using the JERSEY (Ref. 87) program.

Image of FIG. 5.
FIG. 5.

Total energy (solid line), fictitious kinetic energy (dotted line), and real energy (dashed line) of the microcanonical GLOB/ADMP simulation of acetone in aqueous solution (tes. ).

Image of FIG. 6.
FIG. 6.

OH radial distribution functions between the acetone oxygen and the hydrogen atoms of water (a) and chloroform (b). (a) solid line, GLOB/ADMP simulation; dashed line, classical MD (Ref. 10) simulation; dotted line, CPMD simulation (Ref. 80).

Image of FIG. 7.
FIG. 7.

Spatial distribution functions of the solvent hydrogen atoms around the carbonyl group of the acetone issuing from GLOB/ADMP simulation. (a) Acetone in water; (b) acetone in chloroform.

Image of FIG. 8.
FIG. 8.

(a) Structure of the cluster, as obtained from an ONIOM optimization including implicitly solvent effect with the CPCM. (b) Spatial distribution functions of water molecules around issuing from GLOB/ADMP simulations. Light gray, water hydrogen atoms; dark gray, water oxygen atoms.

Tables

Generic image for table
Table I.

Comparison between gas-phase and condensed phase simulations for the water system. We report averaged relative deviations of the total energy and the real energy , and averaged values for the fictitious kinetic energy of the matrix (hartree), and for the Frobenius norm of the commutator.

Generic image for table
Table II.

Average geometrical parameters (Å and degrees) and dipole moments (debye) of acetone in the gas phase, aqueous solution, and chloroform issuing from structure optimization (gas phase) and from GLOB/ADMP molecular dynamics simulations. Standard errors are reported in parentheses.

Generic image for table
Table III.

Average number of hydrogen bonds between acetone and water issuing from CPMD and GLOB/ADMP simulations.

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/content/aip/journal/jcp/128/14/10.1063/1.2897759
2008-04-09
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/14/10.1063/1.2897759
10.1063/1.2897759
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