Ab Initio Quality Properties for Macromolecules Using the ADMA Approach

Journal of Computational Chemistry

Volumn 24, Issue 16, 2003, Pages 1980-1986

  Exner, Thomas E ^a   Mezey, Paul G ^b,c  

^a UNIVERSITY OF KONSTANZ   (Germany)

^b MEMORIAL UNIVERSITY OF NEWFOUNDLAND   (Canada)

^c EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

Ab initio quality macromolecular properties; Additive fuzzy density fragmentation (AFDF); Dipole moments; Electrostatic potential; Hartree Fock energy; Partial charges

Indexed keywords

ALGORITHMS; CARRIER CONCENTRATION; ELECTROSTATICS; FUZZY SETS; MACROMOLECULES; QUANTUM THEORY;

DIPOLE MOMENTS; PARTIAL CHARGES; QUANTUM CHEMICAL CALCULATIONS;

MOLECULAR DYNAMICS;

EID: 0242411480     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10340     Document Type: Article

References (47)

1. Goedecker, S. Rev Mod Phys 1999, 71, 1085.
2. Yang, W. Phys Rev Lett 1991, 66, 1438.
3. St-Amant, A. In ACS Symposium Series 629, Chemical Applications of Density-Functional Theory; Laird, B. B.; Ross, R. B.; Ziegler, T.; Eds.; American Chemical Society: Washington, DC, 2002, p 70.
4. Yang, W. J Mol Struc (Theochem) 1992, 255, 461.
5. Yang, W.; Lee, T.-S. J Chem Phys 1995, 163, 5674.
6. Lewis, J. P.; Carter, C. W., Jr.; Hermans, J.; Pan, W.; Lee, T.-S.; Yang, W. J Am Chem Soc 1998, 120, 5407.
7. Dixon, S. L.; Merz, K. M., Jr. J Chem Phys 1996, 104, 6643.
8. Dixon, S. L.; Merz, K. M., Jr. J Chem Phys 1997, 107, 879.
9. Li, X.-P.; Nunes, R. W.; Vanderbilt, D. Phys Rev B 1993, 47, 10891.
10. Ermolaeva, M. D.; van der Vaart, A.; Merz, K. M., Jr. J Phys Chem A 1999, 103, 1868.
11. Van der Vaart, A.; Merz, K. M., Jr. J Phys Chem A 1999, 103, 3321.
12. Bliznyuk, A. A.; Rendell, A. P.; Allen, T. W.; Chung, S.-H. J Phys Chem A 2001, 105, 12674.
13. Matta, C. F. J Phys Chem A 2001, 105, 11088.
14. Khandogin, J.; Hu, A.; York, D. M. J Comp Chem 2000, 21, 1562.
15. Challacombe, M. J Chem Phys 1999, 110, 2332.
16. Daw, M. S. Phys Rev B 1993, 47, 10895.
17. Scuseria, G. E.; Ayala, P. Y. J Chem Phys 1999, 111, 8330.
18. Strain, M. C.; Scuseria, G. E.; Frisch, M. J. Science 1996, 271, 51.
19. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. Chem Phys Lett 1996, 257, 213.
20. Gadre, S. R.; Shirsat, R. N.; Limaye, A. C. J Phys Chem 1994, 98, 9165.
21. Babu, K.; Gadre, S. R. J Comp Chem 2003, 24, 484.
22. Bowler, D. R.; Bush, I. J.; Gillan, M. J. Int J Quantum Chem 2000, 77, 831.
23. Friesner, R. A.; Murphy, R. B.; Beachy, M. D.; Ringnalda, M. N.; Pollard, W. T.; Dunietz, B. D.; Cao, Y. J Phys Chem A 1999, 103, 1913.
24. Mezey, P. G. J Math Chem 1995, 18, 141.
25. Mezey, P. G. Adv Quantum Chem 1996, 27, 163.
26. Mezey, P. G. Int Rev Phys Chem 1997, 16, 361.
27. Mezey, P. G. Int J Quantum Chem 1997, 63, 39.
28. Halgren, T. A.; Damm, W. Curr Opin Struct Biol 2001, 11, 236.
29. Exner, T. E.; Mezey, P. G. J Phys Chem A 2002, 106, 11791.
30. Mezey, P. G. J Comp Chem 1998, 19, 1344.
31. Mezey, P. G.; Walker, P. D. Drug Discov Today 1997, 2, 6.
32. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Durant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Alyala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A,; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98 (Revision A.9); Gaussian, Inc.: Pittsburgh, PA, 1998.
33. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J Chem Phys 1971, 54, 724.
34. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J Chem Phys 1972, 56, 2257.
35. Hariharan, P. C.; Pople, J. A. Mol Phys 1974, 27, 209.
36. Gordon, M. S. Phys Lett 1980, 76, 163.
37. Hariharan, P. C.; Pople, J. A. Theo Chim Acta 1973, 28, 213.
38. Carbó, R.; Arnau, M.; Leyda, L. Int J Quantum Chem 1980, 17, 1185.
39. Carbó, R.; Calabuig, B. Int J Quantum Chem 1992, 42, 1681.
40. Carbó, R.; Besalú, E.; Amat, L. I.; Fradera, X. J Math Chem 1996, 19, 47.
41. Walker, P. D.; Mezey, P. G. J Am Chem Soc 1994, 116, 12022.
42. Liu, H.; Elstner, M.; Kaxiras, E.; Fraunheim, T.; Hermans, J.; Yang, W. Proteins 2001, 44, 484.
43. Van Alsenoy, C.; Yu, C. H.; Peelers, A.; Martin, J. M. L.; Sehaefer, L. J Phys Chem A 1998, 102, 2246.
44. Berman, H. M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N.; Bourne, P. E. Nucleic Acid Res 2000, 28, 235.
45. Yamano, A.; Teeter, M. M. J Biol Chem 1994, 269, 13956.
46. Hehre, W. J.; Stewart, R. F.; Pople, J. A. J Chem Phys 1969, 51, 2657.
47. Collins, J. B.; Schleyer, P. v. R.; Binkley, J. S.; Pople, J. A. J Chem Phys 1976, 64, 5142.