On the validity of electrostatic linear response in polar solvents

Journal of Physical Chemistry

Volumn 100, Issue 22, 1996, Pages 9512-9521

  Aqvist, Johan ^a   Hansson, Tomas ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

DESIGN; DRUG PRODUCTS; ELECTROSTATICS; MOLECULAR DYNAMICS; SIMULATION;

DRUG DESIGN; HYDRATION ENERGY; INTERACTION ENERGIES; POLAR SOLVENTS; SOLVATION ENERGIES; THERMODYNAMIC PERTURBATION;

SOLVENTS;

EID: 0030134110     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp953640a     Document Type: Article

References (50)

1. (a) Mezei, M.; Swaminathan, S.; Beveridge, D. L. J. Am. Chem. Soc. 1978, 700, 3255.
2. (b) Warshel, A. J. Phys. Chem. 1979, 83, 1640.
3. Lybrand, T. P.; Ghosh, I.; McCammon, J. A. J. Am. Chem. Soc. 1985,107, 7793.
4. Warshel, A.; Sussman, R; King, G. Biochemistry 1986, 25, 8368.
5. (e) Brooks, C. L., III. J. Phys. Chem. 1986, 90, 6680.
6. (f) Singh, U. C.; Brown, F. K.; Bash, P. A.; Kollman, P. A. J. Ain. Chem. Soc. 1987, 109, 1607.
7. (g) Jorgensen, W. L.; Buckner, J. K.; Huston, S. E.; Rossky, P. J. J. Am. Chem. Soc. 1987, 709, 1891.
8. (h) Pettitt, B. M.; Karplus, M. J. Phys. Chem. 1988, 92, 3994.
9. Hermans, J.; Pathiaseril, A.; Andersen, A. J. Am. Chem. Soc. 1988, 770, 5982.
10. (j) Straatsma, T. P.; Berendsen, H. J. C. J. Chem. Phys. 1988, 89, 5876.
11. (k) Jorgensen, W. L.; Briggs, J. M. J. Am. Chem. Soc. 1989, III, 4190.
12. Aqvist, J. J. Phys. Chem. 1990, 94, 8021.
13. Merz, K. M., Jr. J. Am. Chem. Soc. 1991, 113, 3572.
14. (n) Levy, R. M.; Westbrook, J. D.; Kitchen, D. B.; Krogh-Jespersen, K. J. Phys. Chem. 1991, 95, 6756.
15. Born, M. Z Phys. 1920, 7, 45.
16. (a) Marcus, R. A. Anna. Rev. Phys. Chem. 1964, 75, 155.
17. (b) Marcus, R. A.; Sutin, N. Biochim. Biophys. Acta 1985, S77, 265.
18. (a) Jayaram, B.; Fine, R.; Sharp, K.; Honig, B. J. Phys. Chem. 1989, 93,4320.
19. (b) Yu, H.-A.; Karplus, M. J. Chem. Phys., 1988,89, 2366.
20. Roux, B.; Yu, H.-A.; Karplus, M. J. Phys. Chem. 1990, 94, 4683.
21. (a) Hwang, J.-K.; Warshel, A. J. Am. Chem. Soc. 1987, 709, 715.
22. (b) Yoshimori, A.; Kakitani, T.; Enomoto, Y.; Malaga, N. J. Phys. Chem. 1989, 93, 8316.
23. Carter, E. A.; Hynes, J. T. J. Phys. Chem. 1989, 93, 2184.
24. Kuharski, R. A.; Bader, J. S.; Chandler, D.; Sprik, M.; Klein, M. L; Impey, R. W. J. Chem. Phys. 1988, 89, 3248.
25. (e) King, G.; Warshel, A. J. Chem. Phys. 1990, 93, 8682.
26. (a) Aqvist, J.; Médina, C.; Samuelsson, J.-E. Protein Eng. 1994, 7, 385.
27. (b) Aqvist, J.; Mowbray, S. L. J. Biol. Chem. 1995, 270, 9978.
28. Hansson, T.; Aqvist, J. Protein Eng. 1995, S, 1137.
29. Aqvist, J. J. Comput. Chem., in press.
30. (a) Carlson, H. A.; Jorgensen, W. L. J. Phys. Chem. 1995, 99, 10667.
31. (b) Lee, F. S.; Chu, Z.-T.; Böiger, M. B.; Warshel, A. Protein Eng. 1992, 5, 215.
32. (a) Ben-Nairn, A.; Marcus, Y. J. Chem. Phys. 1984. 81, 2016.
33. (b) Sharp, K. A.; Nicholls, A.; Fine, R. F.; Honig, B. Science 1991, 252, 106.
34. Zwanzig, R. W. J. Chem. Phys. 1954, 22, 1420.
35. (a) van Gunsteren, W. F.; Berendsen, H. J. C. Groningen Molecular Simulation (GROMOS) Library Manual; Biomos B. V.: Nijenborgh 16, Groningen, The Netherlands, 1987.
36. (b) Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. In Intennolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, The Netherlands, 1981; pp 331-342.
37. Aqvist, J.; Fothergill, M.; Warshel, A. J. Am. Chem. Soc. 1993, 775, 631.
38. (a) King, G.; Warshel, A. J. Chem. Phys. 1989, 97, 3647.
39. (b) Lee, F. S.; Warshel, A. J. Chem. Pfys. 1992, 97, 3100.
40. Aqvist, J. J. Phys. Chem. 1994, 98, 8253.
41. Jorgensen, W. L. J. Phys. Chem. 1986, 90, 1276.
42. Cramer, C. J.; Truhlar, D. G. Science 1992, 256, 213.
43. Hill, T. L. An Introduction to Statistical Thermodynamics; Dover Publications Inc.: New York, 1986.
44. (a) Warshel, A.; Russell, S. T. Q. Rev. Biophys. 1984, 77, 283.
45. (b) Warshel, A.; Aqvist, J. Anna. Rev. Biophys. Biophys. Chem. 1991, 20, 267.
46. Watts, R. O. Chem. Phys. 1981, 57, 185.
47. Rick, S. W.; Berne, B. J. J. Am. Chem. Soc. 1994, 776, 3949.
48. Rossky, P. J.; Karplus, M. J. Am. Chem. Soc. 1979, 707, 1913.
49. Interestingly, Hummer et al.22 have recently reported a positive potential at the site of uncharged solutes, which is at variance with our results and those of refs 4a and 19. It should be appreciated that the sign of this residual potential will affect the magnitude of calculated ion hydration free energies, wherefore it is important to resolve this issue.
50. Hummer, G.; Pratt, L. R.; Garcia, A. E. J. Phys. Chem. 1996, 700, 1206.