New advance in computational chemistry: Full quantum mechanical ab initio computation of streptavidin - Biotin interaction energy

Journal of Physical Chemistry B

Volumn 107, Issue 44, 2003, Pages 12039-12041

  Zhang, Da W ^a   Xiang, Yun ^a   Zhang, John Z H ^a  

^a NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; ATOMS; BINDING ENERGY; COMPUTATIONAL METHODS; CRYSTAL STRUCTURE; DECOMPOSITION; MOLECULAR DYNAMICS; MOLECULES; QUANTUM THEORY;

BIOTIN; HARTREE-FOCK CALCULATION; MOLECULAR FORCE FIELD; STREPTAVIDIN;

PROTEINS;

EID: 0344493816     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0359081     Document Type: Letter

References (33)

1. Yang, W. Phys. Rev. Lett. 1991, 66, 1438.
2. Lee, T.-S.; York, D. M.; Yang, W. J. Chem. Phys. 1996, 105, 2744.
3. Kohn, W. Phys. Rev. Lett. 1996, 76, 3168.
4. Dixon, S. L.; Merz, K. M., Jr. J. Chem. Phys. 1996, 104, 6643.
5. Gogonea, V.; Westerhoff, L. M.; Merz, K. M., Jr. J. Chem. Phys. 2000, 113, 5604.
6. Stewart, J. J. P. Int. J. Quantum Chem. 1996, 58, 133.
7. Daniels, A. D.; Williams, J. M.; Scuseria, G. E. J. Chem. Phys. 1997, 107, 425.
8. Daniels, A. D.; Scuseria, G. E. J. Chem. Phys. 1999, 110, 1321.
9. Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227.
10. Singh, U. C.; Kollman, P. J. Comput. Chem. 1986, 7, 718.
11. Field, M. J.; Bash, P. A.; Karplus, M. J. Comput. Chem. 1990, 11, 700.
12. Gao, J.; Xia, X. Science 1992, 258, 631.
13. Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions; Wiley: New York, 1991.
14. Stanton, R. V.; Hartsough, D. S.; Merz, K. M., Jr. J. Phys. Chem. 1993, 97, 11868.
15. Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170.
16. Zhang, Y.; Lee, T.-S.; Yang, W. J. Chem. Phys. 1999, 110, 46.
17. Antes, I.; Thiel, W. J. Phys. Chem. A 1999, 103, 9290.
18. Philipp, D. M.; Friesner, R. A. J. Comput. Chem. 1999, 20, 1468.
19. Castillo, R.; Andres, J.; Moliner, V. J. Am. Chem. Soc. 1999, 121, 12140.
20. Zhang, D. W.; Zhang, J. Z. H. J. Chem. Phys. 2003, 119, 3599.
21. Zhang, D. W.; Zhang, J. Z. H., to be submitted.
22. Weber, P. C.; Ohlendorf, D. H.; Wendoloski, J. J.; Salemme, F. R. Science 1989, 243, 85-88.
23. Wilcheck, M., Bayer, E. A., Eds.; AvidinCbiotin Technology, Methods in Enzymology; Academic Press: San Diego 1990; Vol. 184.
24. Moy, V. T.; Florin, E. L.; Gaub, H. E. Science 1994, 266, 257-259.
25. Grubmuller, H.; Heymann, B.; Tavan, P. Science 1996, 271, 997-999.
26. Freitag, S.; et al. Proc. Natl. Acad. Sci. U.S.A. 1999, 96, 8384-8389.
27. Hyre, D. E.; Amon, L. M.; Penzotti, J. E.; Le Trong, I.; Stenkamp, R. E.; Lybrand, T. P.; Stayton, P. S. Nature Struct. Bio. 2002, 9, 582-585.
28. Zhang, D. W.; Chen, X. H.; Zhang, J. Z. H. J. Comput. Chem., in press.
29. Nakano, T.; Kaminuma, T.; Sato, T.; Akiyama, Y.; Uebayashi, M.; Kitaura, K. Chem. Phys. Lett. 2000, 318, 614.
30. Amovilli, C.; Cacelli, I.; Campanile, S.; Prampolini, G. J. Chem. Phys. 2002, 117z, 3003.
31. Dixon, R. W.; Kollman, P. Proteins 1999, 36, 471-473.
32. Dixit, S. B.; Chipot, C. J. Phys. Chem. A 2001, 105, 9795-9799.
33. Pearlman, D. A.; Case, D. A.; Caldwell, J. W.; Ross, W. S.; Cheatham, T. E., III.; DelBolt, S.; Ferguson, D.; Seibel, G.; Kollman, P. Comput. Phys. Commun. 1995, 91, 1.