A combined density functional theory and molecular mechanics (QM/MM) study of FeCO vibrations in carbonmonoxy myoglobin

Chemical Physics Letters

Volumn 419, Issue 4-6, 2006, Pages 563-566

  Freindorf, Marek ^a   Shao, Yihan ^b   Brown, Shawn T ^b   Kong, Jing ^b   Furlani, Thomas R ^a  

^a UNIVERSITY AT BUFFALO   (United States)

^b Q Chem Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENDING (DEFORMATION); IRON COMPOUNDS; PROBABILITY DENSITY FUNCTION; VIBRATIONS (MECHANICAL);

ACTIVE SITE; MOLECULAR OSCILLATIONS;

PIGMENTS;

EID: 32344438115     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.11.111     Document Type: Article

References (31)

1. L. Stryer Biochemistry 1988 W.H. Freeman and Co. New York
2. B.A. Springer, S.G. Sligar, J.S. Olson, and G.N. Philips Jr. Chem. Rev. 94 1994 699
3. J.P. Collman, J.I. Brauman, T.R. Halbert, and K.S. Suslick Proc. Natl. Acad. Sci. USA 73 1976 3333
4. J.C. Norvell, A.C. Nunes, and B.P. Schoenborn Science 190 1975 568
5. J.C. Hanson, and B.P. Schoenborn J. Mol. Biol. 153 1981 117
6. J. Kuriyan, S. Wilz, M. Karplus, and G.A. Petsko J. Mol. Biol. 192 1986 133
7. X. Cheng, and B. Schoenborn J. Mol. Biol. 220 1991 381
8. M.L. Quillin, R.M. Arduini, J.S. Olson, and G.N. Phillips Jr. J. Mol. Biol. 234 1993 140
9. F. Yang, and G.N. Phillips Jr. J. Mol. Biol. 256 1996 762
10. G.S. Kachalova, A.N. Popov, and H.D. Bartunik Science 284 1999 473
11. J. Vojtechovsky, K. Chu, J. Berendzen, R.M. Sweet, and I. Schlichting Biophys. J. 77 1999 2153
12. G.N. Phillips Jr., T. Romo, (PDB entry 1JW8), 2002, in press.
13. M. Tsubaki, R.B. Srivastava, and N.T. Yu Biochemistry 21 1982 1132
14. S. Hirota, T. Ogura, K. Shizawa-Itoh, S. Yoshikawa, M. Nagai, and T. Kitigawa J. Phys. Chem. 98 1994 6652
15. C. Rajani, and J.R. Kincaid J. Am. Chem. Soc. 120 1998 7278
16. P.M. Kozlowski, K..M. Vogel, M.Z. Zgierski, and T.G. Spiro J. Phorphyrins Phthalocyanines 5 2001 312
17. M. Freindorf, Y. Shao, T.R. Furlani, and J. Kong J. Comput. Chem. 26 2005 1270
18. C. Rovira, B. Schulze, M. Eichinger, J.D. Evanseckm, and M. Parinello Biophys. J. 81 2001 435
19. D.A. Case, D.A. Pearlman, J.W. Caldwell, T.E. Cheatham III, W.S. Ross, C.L. Simmerling, T.A. Darden, K.M. Merz, R.V. Stanton, A.L. Cheng, J.J. Vincent, M. Crowley, V. Tsui, R.J. Radmer, Y. Duan, J. Pitera, M. Massova, G.L. Seibel, U.C. Singh, P.K. Weiner, and P.A. Kollman Amber-8 2004 University of California San Francisco
20. D.A. Giammona, Ph.D. thesis, University of California, Davis, 1984.
21. M.J. Field, P.A. Bash, and M. Karplus J. Comput. Chem. 11 1990 700
22. U.C. Singh, and P.A. Kollman J. Comput. Chem. 7 1986 718
23. E. Sigfridsson, and U. Ryde J. Inorg. Biochem. 91 2002 101
24. P.R. Rablen, J.W. Lockman, and W.L. Jorgensen J. Phys. Chem. A 102 1998 3782
25. J. Kong, C.A. White, A.I. Krylov, D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D.R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.A. Maslen, J.P. Dombrowski, H. Daschel, W. Zhang, P.P. Korambath, J. Baker, E.F.C. Byrd, T.V. Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, and J.A. Pople J. Comput. Chem. 21 2000 1532
26. F. De Angelis, A. Jarzecki, R. Car, and T.G. Spiro J. Phys. Chem. B 109 2005 3065
27. C. Rovira J. Phys.: Condes. Matter 15 2003 1809
28. J.O. Alben, D. Beece, S.F. Bowne, W. Doster, L. Eisenstein, H. Frauenfelder, D. Good, J.D. McDonald, M.C. Marden, P.P. Moh, L. Reinisch, A.H. Reynolds, E. Shyamsunder, and K.T. Yue Proc. Natl. Acad. Sci. USA 79 1982 3744
29. B. Kushkuley, and S.S. Stavrov Biophys. J. 72 1997 899
30. S. Frenzen J. Am. Chem. Soc. 124 2002 13271
31. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3093