Restoring charge asymmetry in continuum electrostatics calculations of hydration free energies

Journal of Physical Chemistry B

Volumn 113, Issue 24, 2009, Pages 8206-8209

  Purisima, Enrico O ^a   Sulea, Traian ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHARGED PARTICLES; HYDRATION; POISSON EQUATION; SOLVATION; SURFACE CHARGE;

BORN RADII; BOUNDARY ELEMENTS; CHARGE ASYMMETRIES; CHARGE INVERSION; CHARGE REVERSAL; DEGREE OF FIDELITY; DIELECTRIC BOUNDARY; EXPLICIT SOLVENTS; FREE ENERGY PERTURBATION; HYDRATION FREE ENERGIES; PREFERRED ORIENTATIONS; SOLVATION MODELS; SOLVATION SHELL; WATER MOLECULE;

FREE ENERGY;

EID: 67149099439     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9020799     Document Type: Article

References (12)

1. Latimer, W. M.; Pitzer, K. S.; Slansky, C. M. J. Chem. Phys. 1939, 7, 108-111.
2. Rashin, A. A.; Honig, B. J. Phys. Chem. 1985, 89, 5588-5593.
3. Roux, B.; Yu, H.-A.; Karplus, M. J. Phys. Chem. 1990, 94, 4683-4688.
4. Babu, C. S.; Lim, C. J. Phys. Chem. B 1999, 103, 7958-7968.
5. Mobley, D. L.; Barber, A. E.; Fennell, C. J.; Dill, K. A. J. Phys. Chem. B 2008, 112, 2405-2414.
6. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Chem Theory Comput. 2005, 1, 1133-1152.
7. Purisima, E. O.; Nilar, S. H. J. Comput. Chem. 1995, 16, 681-689.
8. Purisima, E. O. J. Comput. Chem. 1998, 19, 1494-1504.
9. Chan, S. L.; Purisima, E. O. Comput. Graph. 1998, 22, 83-90.
10. Chan, S. L.; Purisima, E. O. J. Comput. Chem. 1998, 19, 1268-1277.
11. Camaioni, D. M.; Dupuis, M.; Bentley, J. J. Phys. Chem. A 2003, 107, 5778-5788.
12. Ginovska, B.; Camaioni, D. M.; Dupuis, M.; Schwerdtfeger, C. A.; Gil, Q. J. Phys. Chem. A 2008, 112, 10604-10613.