Electrostatic solvation

Rinaldi D, M F Ruiz-Lopez and J L Rivail 1983. Ab Initio SCF Calculations on Electrostatically Solvate Molecules Using a Deformable Three Axes Ellipsoidal Cavity. Journal of Chemical Physics 78 834 838. 

Totrov [31] developed a model to estimate electrostatic solvation transfer energy AGd" in Eq. (1) based on the Generalized Born approximation, which considers the electrostatic contribution to the free energy of solvation as ... 

Feig M, Onufriev A, Lee MS, Im W, Case DA, Brooks CL III (2004) Performance comparison of generalized bom and poisson methods in the calculation of electrostatic solvation energies for protein structures. J Comput Chem 25 265—284. 

Hummer, G. Pratt, L. Garcia, A. E., Multistate Gaussian model for electrostatic solvation free energies, J. Am. Chem. Soc. 1997,119, 8523-8527... 

In order to actually examine the validity of the electrostatic linear response approximation for different types of solutes and solvents, Aqvist and Hansson13 investigated the relationships between electrostatic solvation... 

The incorporation of the generalized Bom model into free energy calculation methods using FEP/TI and A-dynamics was carried out by Banba and Brooks.81 They define the electrostatic solvation energy for the hybrid system as follows... 

These definitions are interpreted as follows environment atoms recognize the average weighted states of the ligands each ligand recognizes only the environment atoms and itself with the full scale for estimation of its effective Bom radius. Alternate definitions of the electrostatic solvation energy and the effective Bom radius at the intermediate states are also possible.81... 

It is clear in both of these studies that the small cavity size (which fails to entirely contain all of the atoms given standard van der Waals radii) causes electrostatic solvation free energies to be seriously overestimated — the difference in the 4-nitroimidazole system seems much too large to be physically reasonable. This overestimation would be still more severe were a correct DO model to have been used (i.e., one which accounted self-consistently for the full solute polarization using eq 30). Nevertheless, the D02 results may be considered qualitatively useful, to the extent that they identify trends in tautomer electrostatic solvation free energies. 

Quantum-Mechanical Electrostatic Solvation Free Energy... 

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