The cross section of S profile for a diatomic system.
Flowchart of the numerical solution of the coupled PDEs.
Correlation between experimental data and the present optimized surface model with quantum correction (OSMQ) in solvation free energies of 24 small molecules.
Illustration of surface electrostatic potentials of four small compounds at their corresponding isosurfaces S = 0.50. (a) Glycerol triacetate; (b) 1,1-diethoxyethane; (c) bis-2-chloroethyl ether; (d) dimethoxymethane.
Correlation between experimental data51 and the present optimized surface model with quantum mechanics (OSMQ) in solvation free energies of 16 compounds.
Illustration of surface electrostatic potentials of three compounds at their corresponding isosurfaces S = 0.50. (a) Phorbol; (b) Phorbol12,13-dibutyrate; (c) Staurosporine.
Solvation free energy (kcal/mol) and its decomposition.
Comparison of solvation free energies (kcal/mol) obtained from the present model and experimental data for 24 small molecules.
Solvation free energy (kcal/mol) decomposition for a set of 21 molecules.
Comparison of free energies (kcal/mol) for 16 compounds.
Free energies (kcal/mol) for 16 compounds using structures from Pubchem data.
Solvation free energies (kcal/mol) of 3 large molecules and corresponding CPU time.
Comparison of total electrostatic energy (kcal/mol) and electrostatic solvation energy (kcal/mol) obtained with the partial charge approach and with the direct use of charge density.
Comparison of solvation energy components between present results (OSMQ) and those of Wang et al. (Ref. 75) for three small molecules.
Article metrics loading...
Full text loading...