Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches

Journal of Computational Chemistry

Volumn 17, Issue 1, 1996, Pages 87-108

  Bakowies, Dirk ^a   Thiel, Walter ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002367437     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19960115)17:1<87::AID-JCC8>3.0.CO;2-X     Document Type: Article

References (75)

1. A. Warshel and M. Levitt, J. Mol. Biol., 103, 227 (1976).
2. U. C. Singh and P. A. Kollman, J. Comp. Chem., 7, 718 (1986).
3. M. J. Field, P. A. Bash, and M. Karplus, J. Comp. Chem., 11, 700 (1990).
4. V. V. Vasilyev, A. A. Bliznyuk, and A. A. Voityuk, Int. J. Quantum Chem., 44, 897 (1992).
5. J. Åqvist and A. Warshel, Chem. Rev., 93, 2523 (1993).
6. V. Théry, D. Rinaldi, J.-L. Rivail, B. Maigret, and G. Ferenczy, J. Comp. Chem., 15, 269 (1994).
7. R. V. Stanton, D. S. Hartsough, and K. M. Merz, Jr., J. Comp. Chem., 16, 113 (1995).
8. P. A. Bash, M. J. Field, R. C. Davenport, G. A. Petsko, D. Ringe, and M. Karplus, Biochemistry, 30, 5826 (1991).
9. V. V. Vasilyev, J. Mol. Struct. (THEOCHEM), 304, 129 (1994).
10. P. A. Bash, M. J. Field, and M. Karplus, J. Am. Chem. Soc., 109, 8092 (1987).
11. J. Gao, J. Phys. Chem., 96, 537, 6432 (1992).
12. J. Gao and J. J. Pavelites, J. Am. Chem. Soc., 114, 1912 (1992).
13. J. Gao and X. Xia, Science, 258, 631 (1992).
14. J. Gao, Int. J. Quantum Chem.: Quantum Chem. Symp., 27, 491 (1993).
15. J. Gao, F. J. Luque, and M. Orozco, J. Chem. Phys., 98, 2975 (1993).
16. J. Gao, J. Am. Chem. Soc., 115, 2930 (1993).
17. J. Gao, J. Am. Chem. Soc., 116, 1563 (1994).
18. H. Liu, F. Müller-Plathe, and W. F. van Gunsteren, J. Chem. Phys., 102, 1722 (1995).
19. H. Liu and Y. Shi, J. Comp. Chem., 15, 1311 (1994).
20. D. Bakowies, Ph.D. thesis, Universität Zürich, Hartung-Gorre Verlag, Konstanz, 1994.
21. D. Bakowies and W. Thiel, to be published.
22. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc., 99, 4899 (1977).
23. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985).
24. N. L. Allinger, Y. H. Yuh, and R. Lii, program MM3(89), Technical Utilization Corporation, Powell, OH 43065, 1989.
25. N. L. Allinger, Y. H. Yuh, and J.-H. Lii, J. Am. Chem. Soc., 111, 8551 (1989).
26. J.-H. Lii and N. L. Allinger, J. Am. Chem. Soc., 111, 8566, 8576 (1989).
27. M. Scholz and H. J. Köhler, Quantenchemie, Vol. 3, Dr. Alfred Hüthig Verlag, Heidelberg, 1981.
28. C. Giessner-Prettre and A. Pullman, Theor. Chim. Acta, 25, 83 (1972).
29. C. Alhambra, F. J. Luque, and M. Orozco, J. Comp. Chem., 15, 12 (1994).
30. P. L. Cummins and J. E. Gready, Chem. Phys. Lett., 174, 355 (1990).
31. C. A. Reynolds, G. G. Ferenczy, and W. G. Richards, J. Mol. Struct. (THEOCHEM), 256, 249 (1992).
32. G. G. Ferenczy, C. A. Reynolds, and W. G. Richards, J. Comp. Chem., 11, 159 (1990).
33. G. Rauhut and T. Clark, J. Comp. Chem., 14, 503 (1993).
34. B. Beck, G. Rauhut, and T. Clark, J. Comp. Chem., 15, 1064 (1994).
35. G. P. Ford and B. Wang, J. Comp. Chem., 14, 1101 (1993).
36. D. E. Williams, Rev. Comp. Chem., 2, 219 (1991).
37. R. T. Sanderson, J. Am. Chem. Soc., 74, 272 (1952).
38. R. T. Sanderson, Science, 121, 207 (1955).
39. R. T. Sanderson, Chemical Bonds and Bond Energy, Academic Press, New York, 1976.
40. R. G. Parr, R. A. Donnelly, M. Levy, and W. E. Palke, J. Chem. Phys., 68, 3801 (1978).
41. J. Gasteiger and M. Marsili, Tetrahedron, 36, 3219 (1980).
42. W. J. Mortier, S. K. Gosh, and S. Shankar, J. Am. Chem. Soc., 108, 4315 (1986).
43. A. K. Rappé and W. A. Goddard III, J. Phys. Chem., 95, 3358 (1991).
44. W. Thiel, program PP91, Universität Wuppertal, 1991.
45. P. K. Weiner, Ph.D. thesis. University of Texas at Austin, 1973.
46. M. Kolb, Ph.D. thesis, Universität Wuppertal, 1991.
47. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, John Wiley & Sons, Inc., New York, 1986.
48. M. L. Connolly, J. Appl. Cryst., 16, 548 (1983).
49. K. M. Merz, program SURFAC, University of California at San Francisco, 1989.
50. J. J. P. Stewart, program MOPAC 6.0, University of Indiana at Bloomington, QCPE No. 455, 1990.
51. B. H. Besler, K. M. Merz, and P. A. Kollman, J. Comp. Chem., 11, 431 (1990).
52. M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. DeFrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian 92, revision B, Gaussian Inc., Pittsburgh PA, 1992.
53. A. D. Buckingham, In Intermolecular Interactions: From Diatomics to Biopolymers, B. Pullmann, Ed., John Wiley & Sons, Chichester, 1978, p. 1.
54. F. J. Luque, F. Illas, and M. Orozco, J. Comp. Chem., 11, 416 (1990).
55. F. J. Luque and M. Orozco, Chem. Phys. Lett., 168, 269 (1990).
56. C. Alemán, F. J. Luque, and M. Orozco, J. Comp. Chem., 14, 799 (1993).
57. G. Klopman, J. Am. Chem. Soc., 86, 4550 (1964).
58. K. Ohno, Theor. Chim. Acta, 2, 219 (1964).
59. B. Wang and G. P. Ford, J. Comp. Chem., 15, 200 (1994).
60. P. Politzer and H. Weinstein, J. Chem. Phys., 71, 4218 (1979).
61. R. S. Mulliken, J. Chem. Phys., 2, 782 (1934).
62. R. G. Parr and R, G. Pearson, J. Am. Chem. Soc., 105, 7512 (1983).
63. R. S. Mulliken, J. Chem. Phys., 23, 1833 (1955).
64. A. F. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys., 83, 735 (1985).
65. S. L. Price, R. J. Harrison, and M. F. Guest, J. Comp. Chem., 10, 552 (1989).
66. D. E. Williams, J. Comp. Chem., 15, 719 (1994).
67. L. Pauling, The Nature of the Chemical Bond, Oxford University Press, London, 1952.
68. C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman, J. Phys. Chem., 97, 10269 (1993).
69. W. D. Cornell, P. Cieplak, C. I. Bayly, and P. A. Kollman, J. Am. Chem. Soc., 115, 9620 (1993).
70. T. R. Stouch and D. E. Williams, J. Comp. Chem., 14, 858 (1993).
71. M. Orozco and F. J. Luque, J. Comp. Chem., 11, 909 (1990).
72. K. M. Merz, Jr., J. Comp. Chem., 13, 749 (1992).
73. K. M. Merz, Jr., private communication, 1994.
74. CRC Handbook of Chemistry and Physics, CRC Press, Boca Raton, FL, 1992.
75. J. W. Storer, D. J. Giesen, C. J. Cramer, and D. G. Truhlar, J. Comput.-Aided Mol. Design. 9, 87 (1995).