Superposition of molecules: Electron density fitting by application of fourier transforms

Journal of Computational Chemistry

Volumn 18, Issue 5, 1997, Pages 638-645

  Nissink, J W M ^a,c   Verdonk, M L ^a   Kroon, J ^a   Mietzner, T ^b   Klebe, G ^b  

^a UTRECHT UNIVERSITY   (Netherlands)

^b BASF SE   (Germany)

^c UTRECHT UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000905113     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19970415)18:5<638::AID-JCC5>3.0.CO;2-O     Document Type: Article

References (30)

1. G. R. Marshall, C. D. Barry, H. E. Bosshard, R. A. Dammkoehler, and D. A. Dunn, In Computer-Assisted Drug Design, Vol. 112, E. C. Olson and R. E. Christoffersen, Eds., American Chemical Society, Washington, DC, 1979, p. 205.
2. C. W. Thornber, Chem. Soc. Rev., 7, 563 (1979).
3. J. S. Dixon, Trends Biotechnol., 10, 357 (1992).
4. S. K. Kearsley and G. M. Smith, Tetrahed. Comput. Meth., 3, 615 (1990).
5. V. J. v. Geerestein, N. C. Perry, P. D. J. Grootenhuis, and C. A. Haasnoot, Tetrahed. Comput. Meth., 3, 595 (1990).
6. G. Klebe, T. Mietzner, and F. Weber, J. Comput.-Aided Mol. Design, 8, 751 (1994).
7. Y. C. Martin, Meth. Enzymol., 203, 587 (1991).
8. N. C. Cohen, J. M. Blaney, C. Humblet, P. Gund, and D. C. Barry, J. Med. Chem., 33, 883 (1990).
9. P. K. Redington, Comput. Chem., 16, 217 (1992).
10. G. M. Crippen, Mol. Pharmacol., 22, 11 (1982).
11. A. J. Hopfinger, J. Am. Chem. Soc., 102, 7196 (1980).
12. M. Marsili, P. Floersheim, and A. S. Dreiding, Comput. Chem., 7, 175 (1983).
13. C. Humblett and G. R. Marshall, Ann. Rep. Med. Chem., 15, 267 (1980).
14. W. C. Herndon and S. H. Bertz, J. Comput. Chem., 8, 367 (1987).
15. G. Rum and W. C. Herndon, J. Am. Chem. Soc., 113, 9055 (1991).
16. M. L. Connolly, Science, 221, 709 (1983).
17. P. E. Bowen-Jenkins, D. L. Cooper, and W. G. Richards, J. Phys. Chem., 89, 2195 (1985).
18. A. M. Richards and J. R. Rabinowitz, Int. J. Quant. Chem., 31, 309 (1987).
19. P. E. Bowen-Jenkins and W. G. Richards, Int. J. Quant. Chem., 30, 763 (1986).
20. E. E. Hodgkin and W. G. Richards, Int. J. Quant. Chem. Quant. Biol. Symp., 14, 105 (1987).
21. R. Carbó, L. Leyda, and M. Arnau, Int. J. Quant. Chem., 27, 1185 (1980).
22. D. L. Cooper and N. L. Allan, J. Computer-Aided Mol. Design, 3, 253 (1989).
23. A. J. C. Wilson, Ed., International Tables for Crystallography, Vol. C, Kluwer, Dordrecht, 1992.
24. G. M. Sheldrick, SHELX(76), Program for Crystal Structure Determination, University of Cambridge, Cambridge, UK, 1976.
25. J. A. Nelder and R. Mead, Comput. J., 7, 308 (1965).
26. F. C. Bernstein, T. F. Koetzle, G. J. B. Williams, E. F. Meyer, Jr., M. D. Brice, J. R. Rodgers, O. Kennard, T. Shimanouchi, and M. Tasumi, J. Mol. Biol, 112, 535 (1977).
27. J. Badger, I. Minor, M. J. Kremer, M. A. Oliveira, T. J. Smith, J. P. Griffith, D. M. A. Guerin, S. Krishaswami, M. Luo, M. G. Rossmann, M. A. McKinlay, G. D. Diana, F. J. Dutko, M. Fancher, R. R. Rueckert, and B. A. Heinz, Proc. Natl. Acad. Sci. USA, 85, 3304 (1988). PDB code for this compound is 2R04.
28. J. F. Davies, T. J. Delcamp, N. J. Prendergast, K. A. Ashford, J. H. Freisheim, and J. Kraut, Biochemistry, 27, 3664 (1988). The PDB code is 1DHF.
29. J. T. Bolin, D. F. Filman, D. A. Matthews, R. C. Hamlin, and J. Kraut, J. Biol. Chem., 257, 13650 (1982). The PDB code is 4DFR.
30. H. Brandstetter, D. Turk, H. W. Hoeffken, D. Grosse, J. Stürzebecher, P. D. Martin, B. F. P . Edwards, and W. Bode, J. Mol. Biol., 226, 1085 (1992). PDB codes for MQPA, NAPAP, and 4-TAPAP are 1ETR, 1ETS, and 1ETT, respectively.