GB/SA-based continuum solvation model for octanol

Journal of Physical Chemistry B

Volumn 101, Issue 49, 1997, Pages 10479-10487

  Best, Scott A ^a,b   Merz Jr , Kenneth M ^b   Reynolds, Charles H ^a  

^a ROHM AND HAAS COMPANY   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; MATHEMATICAL MODELS; MOLECULAR DYNAMICS;

CONTINUUM SOLVATION MODEL; GENERALIZED BORN/SURFACE AREA (GB/SA) FORMALISM; OCTANOL;

ORGANIC SOLVENTS;

EID: 0031553175     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp971264j     Document Type: Article

References (64)

1. Jorgensen, W. L.; Tirado-Rives, J. J. Am. Chem. Soc. 1988, 110, 1657-1666.
2. Reichardt, C. Solvent Effects in Organic Chemistry; Verlag Chemie: Weinheim, 1979.
3. Jorgensen, W. L.; Ravimohan, C. J. J. Chem. Phys. 1985, 83, 3050-3054.
4. Rossky, P. J.; Karplus, M. J. Am. Chem. Soc. 1979, 101, 1913-1936.
5. DeBolt, S. E.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5316-5340.
6. Cramer, C. J.; Truhlar, D. G. Continuum Solvation Models: Classical and Quantum Mechanical Implementations. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D., Ed.; VCH: New York, 1995; Vol. 6, pp 1-72.
7. Eisenberg, D.; McLachlan, A. D. Nature 1986, 319, 199-203.
8. Ooi, T.; Oobatake, M.; Nemethy, G.; Scheraga, H. A. Proc. Natl. Acad. Sci. U.S.A. 1987, 84, 3086-3090.
9. Scrocco, E.; Tomasi, J. Top. Curr. Chem. 1973, 42, 381.
10. Kang, Y. K.; Nemethy, G.; Scheraga, H. A. J. Phys. Chem. 1987, 91, 4105-4108, 4109-4117, 4118-4120.
11. Warshel, A.; Russel, S. T. Rev. Biophys. 1984, 17, 283.
12. Gilson, M.; Honig, B. Proteins 1988, 4, 7-18.
13. Still, W. C.; Tempczyk, A.; Hawley, R.; Hendrickson, T. J. Am. Chem. Soc. 1990, 112, 6127-6129.
14. Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1991, 113, 8305-8311.
15. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027-2094.
16. Tomasi, J.; Bonaccorsi, R.; Cammi, R.; Valle, F. J. O. d. J. Mol. Struct. (THEOCHEM) 1991, 234, 401-424.
17. Tawa, G. J.; Martin, R. L.; Pratt, L. R.; Russo, T. V. J. Phys. Chem. 1996, 100, 1515-1523.
18. Chen, J. L.; Noodleman, L.; Case, D. A.; Bashford, D. J. Phys. Chem. 1994, 98, 11059-11068.
19. Rashin, A. A.; Young, L.; Topol, I. A. Biophys. Chem. 1994, 51, 359-374.
20. Davis, M. E.; McCammon, J. A. Chem. Rev. 1990, 90, 509-524.
21. Born, M. Z. Phys. 1920, 1, 45.
22. Warwicker, J.; Watson, H. C. J. Mol. Biol. 1982, 157, 671-679.
23. Klapper, I.; Hangstrom, R.; Fine, R.; Sharp, K.; Honig, B. Proteins 1986, 1, 1986.
24. Gilson, M. K.; Sharp, K. A.; Honig, B. J. Comput. Chem. 1988, 9, 327-335.
25. Sharp, K.; Jean-Charles, A.; Honig, B. J. Phys. Chem. 1992, 96, 3822-3828.
26. Rashin, A. A. J. Phys. Chem. 1989, 93, 4664-4669.
27. Juffer, A. H.; Botta, E. F. F.; van Keulen, B. A. M.; van der Plog, A.; Berendsen, H. J. C. J. Comput. Phys. 1991, 97, 144-171.
28. Zauher, R. J.; Morgan, R. S. J. Comput. Chem. 1988, 9, 171-187.
29. You, T. J.; Harvey, S. C. J. Comput. Chem. 1993, 14, 484-501.
30. Sitkoff, D.; Ben-Tal, N.; Honig, B. J. Phys. Chem. 1996, 100, 2744-2752.
31. Gilson, M. K.; Rashin, A.; Fine, R.; Honig, B. J. Mol. Biol. 1985, 88, 503-516.
32. Zauher, R. J.; Morgan, R. S. J. Mol. Biol. 1985, 186, 815-820.
33. Luty, B. A.; Davis, M. E.; McCammon, J. A. J. Comput. Chem. 1992, 13, 768-771.
34. Qiu, D.; Shenkin, P. S.; Hollinger, F. P.; Still, W. C. J. Phys. Chem. A 1997, 101, 3005-3014.
35. Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 1057-1068.
36. Giesen, D. G.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 7137-7146.
37. Chambers, C. C.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1996, 100, 16385-16398.
38. Cramer, C. J.; Truhlar, D. G. J. Comput. Aided Mol. Des. 1992, 6, 629-666.
39. Giesen, D. J.; Chambers, C. C.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 1997, 101, 2061-2069.
40. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1996, 100, 19824-19839.
41. Giesen, D. J.; Gu, M. Z.; Cramer, C. J.; Truhlar, D. G. J. Org. Chem. 1996, 61, 8720-8721.
42. Edinger, S. R.; Cortis, C.; Shenkin, P. S.; Friesner, R. A. J. Phys. Chem. B 1997, 101, 1190-1197.
43. Schmidt, A. B.; Fine, R. M. Molecular Simulation 1994, 13, 347-365.
44. Klamt, A. J. Phys. Chem. 1995, 99, 2224-2235.
45. Reynolds, C. H. J. Chem. Inf. Comput. Sci. 1995, 738-742.
46. Best, S. A.; Merz, K. M., Jr.; Reynolds, C. H. 1997. In preparation.
47. West, R. C. CRC Handbook of Chemistry and Physics, 62nd ed.; West, R. C., Ed.; CRC Press, Inc.: Boca Raton, FL, 1981.
48. Bernazzani, L.; Cabani, S.; Conti, G.; Mollica, V. J. Chem. Soc. Faraday Trans. 1995, 91, 649-655.
49. Berti, P.; Cabani, S.; Conti, G.; Mollica, V. J. Chem. Soc., Faraday Trans. 1 1986, 82, 2547-2556.
50. Halgren, T. A. J. Comput. Chem. 1996, 17, 490-512, 520-552, 553-586, 587-615, 616-641.
51. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129-145.
52. Besler, B. H.; Merz, K. M., Jr.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431-439.
53. Shrake, A.; Rupley, J. A. J. Mol. Biol. 1973, 79, 351-371.
54. Richards, F. M. Ann. Rev. Biophys. Bioeng. 1977, 6, 151-176.
55. Hasel, W.; Hendrickson, T. F.; Still, W. C. Tetrahedron Computer Methodology 1988, 1, 103-116.
56. Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J. Comput. Chem. 1990, 11, 440.
57. Nicholls, A.; Honig, B. J. Comput. Chem. 1991, 12, 435-445.
58. Honig, B.; Nicholls, A. Science 1995, 268, 1144-1149.
59. Powell, M. J. D. Comput. J. 1969, 7, 155.
60. Hestenes, M. Conjugate Direction Methods in Optimization; Springer-Verlag: New York, 1980.
61. JMP Version 3.15; SAS Institute Inc., 1989-1995.
62. MOPAC Version 6.0; Quantum Chemistry Program Exchange, Program 455; Indiana University: Bloomington, IN, 1990.
63. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209-220, 221-264.
64. Bayley, C. I.; Cieplak, P.; Cornell, W. D. J. Phys. Chem. 1993, 97, 10269-10280.