Chemical fragmentation in quantum mechanical methods

Computers and Chemistry

Volumn 24, Issue 3-4, 2000, Pages 287-294

  Náray Szabó, Gábor ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

Extended covalent systems; Fragmentation; Strictly localised orbitals

Indexed keywords

ISOMERASE; METAL; XYLOSE ISOMERASE;

ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; MASS FRAGMENTOGRAPHY; QUANTUM THEORY;

ALDOSE-KETOSE ISOMERASES; CATALYSIS; COMPUTER SIMULATION; GAS CHROMATOGRAPHY-MASS SPECTROMETRY; METALS; MODELS, CHEMICAL; QUANTUM THEORY;

EID: 0034183440     PISSN: 00978485     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0097-8485(99)00065-0     Document Type: Article

References (88)

1. Agresti, A., Bonaccorsi, R., Tomasi, J., 1979. Theor. Chim. Acta 53, 215.
2. Alagona, G., Bonaccorsi, R., Ghio, C., Tomasi, J., 1986. J. Mol. Struct. Theochem. 135, 39.
3. Ángyán, J.G., Náray-Szabó, G., 1991. In: Maksic, Z.B. (Ed.), Theoretical Models of Chemical Bonding, Part 4. Springer, Berlin, p. 1.
4. Asbóth, B., Böcskeï, Z., Fuxreiter, M., Náray-Szabó, G., 1997. In: Banci, L., Comba, P. (Eds.), Molecular Modelling and Dynamics of Bioinorganic Systems, NATO ASI Series 3, Kluwer, Dordrecht, Vol. 41, p. 419.
5. Assfeld, X., Rivail, J.L., 1996. Chem. Phys. Lett. 263, 100.
6. Bakowies, D., Thiel, W., 1996. J. Phys. Chem. 100, 10580.
7. Barnes, J.A., Williams, I.H., 1996. JCS Chem. Commun. 193.
8. Bash, P.A., Field, M.J., Davenport, R.C., Petsko, G.A., Ringe, D., Karplus, M., 1991. Biochemistry 30, 5826.
9. Bernardi, F., Olivucci, M., Robb, M.A., 1992. J. Am. Chem. Soc. 114, 1606.
10. Bonaccorsi, R., Scrocco, E., Tomasi, J., 1976a. J. Am. Chem. Soc. 98, 4546.
11. Bonaccorsi, R., Scrocco, E., Tomasi, J., 1976b. J. Am. Chem. Soc. 99, 4049.
12. Bonaccorsi, R., Ghio, C., Tomasi, J., 1984. Int. J. Quant. Chem. 26, 637.
13. Boys, S.F., 1960. Rev. Mod. Phys. 32, 296.
14. Braendle, M., Sauer, J., 1997. J. Mol. Catal. A: Chem. 119, 19.
15. Brooks, B.R., Bruccoleri, R.E., Olafson, B.D., States, D.J., Swaminathan, S., Karplus, M., 1983. J. Comput. Chem. 4, 187.
16. Cammi, R., Cossi, M., Mennucci, B., Pomelli, C.S., Tomasi, J., 1996. Int. J. Quant. Chem. 60, 1165.
17. Chen, J.L., Noodleman, L., Case, D.A., Bashford, D., 1994. J. Phys. Chem. 98, 11059.
18. Claverie, P., 1978. In: Pullman, B. Jr (Ed.), Intermolecular Interactions: From Diatomics to Biopolymers. Wiley, New York, p. 69.
19. Day, P.M., Jensen, J.H., Gordon, M.S., Webb, S.P., Stevens, W.J., Krauss, M., Garmer, D., Basch, H., Cohen, D., 1996. J. Chem. Phys. 105, 1968.
20. Diner, S., Malrieu, J.P., Claverie, P., 1969. Theor. Chim. Acta 13, 1.
21. Edmiston, C., Ruedenberg, K., 1963. Rev. Mod. Phys. 35, 457.
22. Eurenius, K.P., Chatfield, D.C., Brooks, B.R., Hodoscek, M., 1996. Int. J. Quant. Chem. 60, 1189.
23. Ferenczy, G.G., Rivail, J.L., Surján, P.R., Náray-Szabó, G., 1992. J. Comput. Chem. 13, 830.
24. Ferenczy, G.G., Náray-Szabó, G., Várnai, P., (in press) Int. J. Quant. Chem.
25. Field, M.J., Bash, P.A., Karplus, M., 1990. J. Comput. Chem. 11, 700.
26. Fuxreiter, M., Farkas, Ö., Náray-Szabó, G., 1995. Protein Eng. 8, 925.
27. Gao, J., 1997a. J. Am. Chem. Soc. 119, 2962.
28. Gao, J., 1997b. J. Phys. Chem. B. 101, 657.
29. Gao, J., Freindorf, M., 1997. J. Phys. Chem. A. 101, 3182.
30. Gao, J., Li, N., Freindorf, M., 1996. J. Am. Chem. Soc. 118, 4912.
31. Gao, J., Amara, P., Alhambra, C., Field, M.J., 1998. J. Phys. Chem. A. 102, 4714.
32. Garmer, D.R., 1997. J. Phys. Chem. B. 101, 2945.
33. Gorb, L.G., Rivail, J.L., Théry, V., Rinaldi, D., 1996. Int. J. Quant. Chem. Quantum Chem. Symp. 60, 313.
34. Hall, G.G., 1951. Proc. Roy. Soc. A205, 541.
35. Harrison, M.J., Burton, N.A., Hillier, I.H., Gould, I.R., 1996. JCS Chem. Commun. 2769.
36. Ho, L.L., MacKerell, A.D. Jr, Bash, P.A., 1996. J. Phys. Chem. A 100, 4466.
37. Hoyland, J.R., 1968. J. Am. Chem. Soc. 90, 2227.
38. Kádas, K., Ferenczy, G.G., 1999. J. Mol. Struct. Theochem. 463, 175.
39. Kádas, K., Ferenczy, G.G., Kugler, S., 1998. J. Non-Cryst. Solids 227-230, 367.
40. Kerdcharoen, T., Liedl, K.R., Rode, B.M., 1996. Chem. Phys. 211, 313.
41. Krauss, M., 1995. Comput. Chem. 19, 199.
42. Lykos, P.G., Parr, R.G., 1956. J. Chem. Phys. 24, 1166.
43. Malrieu, J.P., 1977. In: Segal, G.A. Jr (Ed.), Modern Theoretical Chemistry, vol. 7. Plenum, London, p. 69.
44. Mayer, I., 1982. Chem. Phys. Lett. 89, 390.
45. McCreery, J.H., Christoffersen, R.E., Hall, G.C., 1976. J. Am. Chem. Soc. 98, 7191.
46. McWeeny, R., 1959. Proc. Roy. Soc. (Lond.) Ser. A. 253, 242.
47. McWeeny, R., 1960. Rev. Mod. Phys. 32, 335.
48. Merz, K.M., Banci, L., 1997. J. Am. Chem. Soc. 119, 863.
49. Mulholland, A.J., Richards, W.G., 1997. Proteins Struct. Funct. Genet. 27, 9.
50. Nagy, P., Ángyán, J., Náray-Szabó, G., Peinel, G., 1987. Int. J. Quant. Chem. 31, 927.
51. Náray-Szabó, G., 1976. Acta Chim. Acad. Sci. Hung. 40, 261.
52. Náray-Szabó, G., 1979. Int. J. Quant. Chem. 16, 265.
53. Náray-Szabó, G., 1984. Croat. Chem. Acta 57, 901.
54. Náray-Szabó, G., Ferenczy, G., 1992. J. Mol. Struct. Theochem. 261, 55.
55. Náray-Szabó, G., Surján, P.R., 1983. Chem. Phys. Lett. 96, 499.
56. Náray-Szabó, G., Grofcsik, A., Kósa, K., Kubinyi, M., Martin, A., 1981. J. Comput. Chem. 2, 58.
57. Náray-Szabó, G., Surján, P.R., Kiss, Á.I., 1985. J. Mol. Struct. Theochem. 123, 85.
58. Náray-Szabó, G., Tóth, G., Ferenczy, G.G., Csonka, G., 1994. Int. J. Quant. Chem. Quantum Biol. Symp. 21, 227.
59. Pauling, L., 1960. The Nature of the Chemical Bond. Cornell, Ithaca.
60. Russel, ST., Warshel, A., 1985. J. Mol. Biol. 185, 389.
61. Sandorfy, C., 1955. Can. J. Chem. 33, 1337.
62. Singh, U.C., Kollman, P.A., 1986. J. Comput. Chem. 7, 718.
63. Stanton, R.V., Hartsough, D.S., Merz, K.M. Jr, 1995. J. Comput. Chem. 16, 113.
64. Strnad, M., Martins-Costa, M.T.C., Millot, C., Tunon, I., Ruiz-Lopez, M.F., Rivail, J.L., 1997. J. Chem. Phys. 106, 3643.
65. Surján, P.R., 1989. In: Maksic, Z.B. (Ed.), Theoretical Models of Chemical Bonding Part 2. Springer, Berlin, p. 205.
66. Surján, P.R., Révész, M., Mayer, I., 1981. JCS Faraday Trans. 2 77, 1129.
67. Szász, L., 1985. Pseudopotential Theory of Atoms and Molecules. Wiley, New York.
68. Tapia, O., Goscinski, O., 1975. Mol. Phys. 29, 1653.
69. Tapia, O., Sussman, F., Poulain, E., 1978. J. Theor. Biol. 71, 49.
70. Tapia, O., Lamborelle, C., Johannin, G., 1980. Chem. Phys. Lett. 72, 334.
71. Théry, V., Rinaldi, D., Rivail, J.L., Maigret, B., Ferenczy, G.G., 1992. J. Comput. Chem. 15, 269.
72. Thole, B.T., van Duijnen, P.Th., 1980. Theoret. Chim. Acta 55, 307.
73. Thole, B.T., van Duijnen, P.Th., 1982. Chem. Phys. 71, 200.
74. Thompson, M.A., 1995. J. Am. Chem. Soc. 117, 11341.
75. Thompson, M.A., 1996. Int. J. Quant. Chem. 60, 1133.
76. Thompson, M.A., Glendening, E.D., Feller, D., 1994. J. Phys. Chem. 98, 10465.
77. Tomasi, J., Alagona, G., Bonaccorsi, R., Ghio, C., Cammi, R., 1991. In: Maksic, Z.B. (Ed.), Theoretical Models of Chemical Bond, Part 3. Springer, Berlin, p. 545.
78. Tomasi, J., Mennucci, B., Cammi, R., 1996. In: Murray, J.S., Sen, K. (Eds.), Molecular Electrostatic Potential: Concepts and Applications. Elsevier, Amsterdam, p. 1.
79. Tóth, G., Náray-Szabó, G., 1994. J. Chem. Phys. 100, 3742.
80. Tóth, G., Gereben, O., Náray-Szabó, G., 1994. J. Mol. Struct. Theochem. 313, 165.
81. Tóth, G., Náray-Szabó, G., Ferenczy, G.G., Csonka, G., 1997. J. Mol. Struct. Theochem. 398-399, 129.
82. Vasilyev, V.V., 1994. J. Mol. Struct. Theochem. 304, 129.
83. Vasilyev, V.V., Bliznyuk, A.A., Voityuk, A.A., 1992. Int. J. Quant. Chem. 44, 897.
84. Wang, J., Boyd, R.J., Laaksonen, A., 1996. J. Chem. Phys. 104, 535.
85. Warshel, A., Levitt, M., 1976. J. Mol. Biol. 103, 227.
86. Waszkowycz, B., Hillier, I.H., Gensmantel, N., Payling, D.W., 1991. JCS Perkin Trans. 2 225, 1809-2025.
87. Weiner, S.J., Kollman, P., Nguyen, D.T., Case, D., 1986. J. Comput. Chem. 7, 230.
88. Williams, D.E., 1991. Rev. Comput. Chem. 2, 219.