A modification of the generalized Born theory for improved estimates of solvation energies and pK shifts

Journal of Chemical Physics

Volumn 109, Issue 4, 1998, Pages 1465-1471

  Jayaram, B ^a   Liu, Y ^b   Beveridge, D L ^b  

^a INDIAN INSTITUTE OF TECHNOLOGY DELHI   (India)

^b WESLEYAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000741414     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476697     Document Type: Article

References (52)

1. W. C. Still, A. Tempczyk, R. C. Hawley, and T. Hendrickson, J. Am. Chem. Soc. 112, 6127 (1990).
2. G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Chem. Phys. Lett. 246, 122 (1995).
3. D. Liotard, G. D. Hawkins, G. C. Lynch, C. J. Cramer, and D. G. Truhlar, J. Comput. Chem. 16, 422 (1995).
4. C. C. Chambers, G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. 100, 16385 (1996).
5. G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. 100, 19824 (1996).
6. R. Constanciel and R. Contreras, Theor. Chim. Acta 65, 1 (1984).
7. R. Conteras and A. Aizman, Int. J. Quantum Chem. 27, 293 (1985).
8. T. Kozaki, K. Morihashi, and O. Kikuchi, J. Mol. Struct.: THEOCHEM 168, 265 (1988).
9. T. Kozaki, K. Morihashi, and O. Kikuchi, J. Am. Chem. Soc. 111, 1547 (1989).
10. P. J. Goodford, J. Med. Chem. 28, 849 (1985).
11. D. L. Beveridge and F. M. DiCapua, Annu. Rev. Biophys. Biophys. Chem. 18, 431 (1989).
12. W. L. Jorgensen, Acc. Chem. Res. 22, 184 (1989).
13. W. F. van Gunsteren and H. J. C. Berendsen, Acta Crystallogr., Sect. B: Struct. Sci. 29, 992 (1990).
14. J. A. McCammon, Curr. Opin. Struct. Biol. 1, 196 (1991).
15. P. Kollman, Chem. Rev. 93, 2395 (1993).
16. W. F. van Gunsteren, F. J. Luque, D. Timms, and A. E. Torda, Annu. Rev. Biophys. Biomol. Struct. 23, 847 (1994).
17. D. L. Beveridge and G. W. Schnuelle, J. Phys. Chem. 23, 2562 (1975).
18. B. Jayaram and D. L. Beveridge, Biopolymers 27, 617 (1988).
19. B. Jayaram and D. L. Beveridge, J. Phys. Chem. 94, 4666 (1990).
20. B. Jayaram, J. Phys. Chem. 98, 5773 (1994).
21. B. Honig and A. Nicholls, Science 268, 1144 (1995).
22. J. B. Matthew, Annu. Rev. Biophys. Biophys. Chem. 14, 387 (1985).
23. N. K. Rogers, Prog. Biophys. Mol. Biol. 48, 37 (1986).
24. S. Harvey, Proteins: Struct., Funct., Genet. 5, 78 (1989).
25. M. E. Davis and J. A. McCammon, Chem. Rev. 90, 509 (1990).
26. K. Sharp and B. Honig, Annu. Rev. Biophys. Biophys. Chem. 19, 301 (1990).
27. A. Warshell and J. Aqvist, Annu. Rev. Biophys. Biophys. Chem. 20, 267 (1991).
28. N. M. Allewell and H. Oberoi, Methods Enzymol. 202, 3 (1991).
29. C. J. Cramer and D. G. Truhlar, Science 256, 213 (1992).
30. D. Bashford, Curr. Opin. Struct. Biol. 2, 40 (1992).
31. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
32. M. Holst, R. E. Kozack, F. Saied, and S. Subramanian, Proteins: Struct., Funct., Genet. 18, 231 (1994).
33. T. Simonson and A. T. Brunger, J. Phys. Chem. 98, 4683 (1994).
34. A. B. Schmidt and R. Fine, Mol. Simul. 13, 347 (1994).
35. D. Sitkoff, K. A. Sharp, and B. Honig, J. Phys. Chem. 98, 1978 (1994).
36. E. Rajasekaran, B. Jayaram, and B. Honig, J. Am. Chem. Soc. 116, 8238 (1994).
37. M. K. Gilson, Curr. Opin. Struct. Biol. 5, 216 (1995).
38. G. N.-Szabo and G. G. Ferenczy, Chem. Rev. 95, 829 (1995).
39. H. Nakamura, Q. Rev. Biophys. 29, 1 (1996).
40. S. B. Dixit, R. Bhasin, E. Rajasekaran, and B. Jayaram, J. Chem. Soc., Faraday Trans. 93, 1105 (1997).
41. H. L. Friedman, Mol. Phys. 20, 1533 (1975).
42. J. G. Kirkwood and F. H. Westheimer, J. Chem. Phys. 6, 506 (1938).
43. F. H. Westheimer and M. W. Shookhoff, J. Am. Chem. Soc. 61, 55 (1938).
44. C. Tanford, J. Am. Chem. Soc. 79, 5348 (1957).
45. Insight II, Biosym Technologies (MSI), San Diego.
46. N. Arora and B. Jayaram, J. Comput. Chem. 18, 1245 (1997).
47. B. Jayaram, A. Das, and N. Aneja, J. Mol. Struct.: THEOCHEM 361, 249 (1996).
48. J. Ramstein and R. Lavery, Proc. Natl. Acad. Sci. USA 85, 7231 (1988).
49. B. E. Hingerty, R. H. Richie, T. L. Ferrel, and J. E. Turner, Biopolymers 24, 427 (1985).
50. B. Jayaram, S. Swaminathan, D. L. Beveridge, K. Sharp, and B. Honig, Macromolecules 23, 3156 (1990).
51. M. O. Fenley, G. S. Manning, and W. K. Olson, Biopolymers 30, 1191 (1990).
52. H. A. Gabb, R. Lavery, and C. Prevost, J. Comput. Chem. 16, 667 (1995).