Potential derived charges using a geodesic point selection scheme

Journal of Computational Chemistry

Volumn 17, Issue 1, 1996, Pages 1-18

  Spackman, Mark A ^a  

^a UNIVERSITY OF NEW ENGLAND   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0344629077     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19960115)17:1<1::AID-JCC1>3.0.CO;2-V     Document Type: Article

References (60)

1. W. L. Jorgensen and J. Tiraldo-Rives, J. Am. Chem. Soc., 110, 1657 (1988).
2. W. L. Jorgensen, Chemtracts Org. Chem., 4, 91 (1991).
3. P. A. Kollman and K. M. Merz, Acc. Chem. Res., 23, 246 (1990).
4. P. Kollman, Chem. Rev., 93, 2395 (1993).
5. H. Sun, S. J. Mumby, J. R. Maple, and A. T. Hagler, J. Am. Chem. Soc., 116, 2978 (1994).
6. U. C. Singh and P. A. Kollman, J. Comp. Chem., 5, 129 (1984).
7. L. F. Kuyper, R. N. Hunter, D. Ashton, K. M. Merz, and P. A. Kollman, J. Phys. Chem., 95, 6661 (1991).
8. W. T. Klooster and B. M. Craven, Biopolymers, 32, 1141 (1992).
9. N. Ghermani, N. Bouhmaida, and C. Lecomte, Acta Cryst., A49, 781 (1993).
10. Z. Su and P. Coppens, Z. Naturforsch., 48a, 85 (1993).
11. L. E. Chirlian and M. M. Francl, J. Comp. Chem., 8, 894 (1987).
12. C. A. Reynolds, J. W. Essex, and W. G. Richards, J. Am. Chem. Soc., 114, 9075 (1992).
13. B. H. Besler, K. M. Merz, and P. A. Kollman, J. Comp. Chem., 11, 431 (1990).
14. R. J. Woods, M. Khalil, W. Pell, S. H. Moffat, and V. H. J. Smith, J. Comp. Chem., 11, 297 (1990).
15. D. E. Williams, In Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH, New York, 1991, Vol. 2, p. 219.
16. J. C. White and E. R. Davidson, J. Mol. Struct., 282, 19 (1993).
17. D. E. Williams, Biopolymers, 29, 1367 (1990).
18. D. E. Williams, J. Camp. Chem., 15, 719 (1994).
19. T. R. Stouch and D. E. Williams, J. Camp. Chem., 13, 622 (1992).
20. F. A. Momany, J. Phys. Chem., 82, 592 (1978).
21. S. R. Cox and D. E. Williams, J. Comp. Chem., 2, 304 (1981).
22. D. E. Williams, PDM93, Electric Potential-Derived Multipoles, Department of Chemistry, University of Louisville, Louisville, KY, 1993.
23. L. M. J. Kroon-Batenburg and F. B. van Duijneveldt, J. Phys. Chem., 90, 5431 (1986).
24. C. M. Breneman and K. B. Wiberg, J. Comp. Chem., 11, 361 (1990).
25. K. M. Merz, J. Comp. Chem., 13, 749 (1992).
26. M. L. Connolly, J. Appl. Cryst., 16, 548 (1983).
27. J. D. Westbrook, R. M. Levy and K. Krogh-Jespersen, J. Comp. Chem., 13, 979 (1992).
28. J. Kendrick and M. Fox, J. Mol. Graphics, 9, 182 (1991).
29. M. L. Connolly, MS. Molecular Surface Program, QCPE 429 (1981).
30. J. B. Foresman and A. Frisch, Exploring Chemistry with Electronic Structure Methods. A Guide to Using Gaussian, Gaussian Inc., Pittsburgh, 1993.
31. J. J. P. Stewart, MOPAC 93.00 Manual, Fujitsu Ltd., Tokyo, Japan, 1993.
32. A. Y. Meyer, Chem. Soc. Rev., 15, 449 (1986).
33. J. L. Pascual-Ahuir and E. Silla, J. Comp. Chem., 11, 1047 (1990).
34. D. L. D. Caspar and A. Klug, Cold Spring Harbor Symp. Quant. Biol. 27, 1 (1962).
35. H. S. M. Coxeter, In A Spectrum of Mathematics, J. C. Butcher, Ed., Auckland University Press, Auckland, 1971, p. 98.
36. A. Klug, J. T. Finch, R. Leberman, and W. Longley, In Principles of Biomolecular Organization, G. E. W. Wolstenholme and M. O'Connor, Eds., J & A Churchill Ltd., London, 1966, p. 158.
37. R. W. Horne, Virus Structure, Academic Press, New York, 1974.
38. C. F. T. Mattern, In The Molecular Biology of Animal Viruses, D. P. Nayak, Ed., Marcel Dekker, New York, 1977, Vol. 1, p.1.
39. R. Marks and R. B. Fuller, The Dymaxion World of Buckminster Fuller, Anchor Press/Doubleday, Garden City, NY, 1973.
40. T. Tarnai, Philos. Trans. R. Soc. London, A, 343, 145 (1993).
41. P. W. Fowler, Chem. Phys. Lett., 131, 444 (1986).
42. D. J. Klein, W. A. Seitz, and T. G. Schmalz, Nature, 323, 703 (1986).
43. P. W. Fowler, J. E. Cremona, and J. I. Steer, Theor. Chim. Acta, 73, 1 (1988).
44. T. G. Schmalz, W. A. Seitz, D. J. Klein, and G. E. Hite, J. Am. Chem. Soc., 110, 1113 (1988).
45. M. Fujita, R. Saito, G. Dresselhaus, and M. S. Dresselhaus, Phys. Rev. B, 45, 13834 (1992).
46. D. L. D. Caspar, Philos. Trans. R. Soc. London, A, 343, 133 (1993).
47. J. S. Rutherford, J. Math. Chem., 14, 385 (1993).
48. Y. N. Chiu, P. Ganelin, X. Jiang, and B. C. Wang, J. Mol. Struct., 312, 215 (1994).
49. A. Dietrich and B. Maigret, J. Mol. Graphics, 9, 85 (1991).
50. S. M. Lawrence, M. J. Lawrence, and D. J. Barlow, J. Mol. Graphics, 9, 218 (1991).
51. P. L. Chau and P. M. Dean, J. Mol. Graphics, 5, 97 (1987).
52. W. Kabsch and C. Sander, Biopolymers, 22, 2577 (1983).
53. E. Silla, I. Tunon, and J. L. Pascual-Ahuir, J. Comp. Chem., 12, 1077 (1991).
54. A. Klamt and G. Schüürmann, J. Chem. Soc., Perkin Trans. 2, 799 (1993).
55. M. Goldberg, Tohoku Math. J., 43, 104 (1937).
56. P. L. Cummins and J. E. Gready, Chem. Phys. Lett., 225, 11 (1994).
57. T. R. Stouch and D. E. Williams, J. Comp. Chem., 14, 858 (1993).
58. C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman, J. Phys. Chem., 97, 10269 (1993).
59. J. J. Urban and G. R. Famini, J. Comp. Chem., 14, 353 (1993).
60. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. H. Jensen, S. Koseki, M. S. Gordon, K. A. Nguyen, T. L. Windus, and S. T. Elbert, GAMESS, QCPE Bulletin, 10, 52 (1990).