Correlation times and adiabatic barriers for methyl rotation in SNase

Journal of Biomolecular NMR

Volumn 29, Issue 3, 2004, Pages 377-385

  Chatfield, David C ^a   Augsten, Alberto ^a   D'Cunha, Cassian ^a  

^a FLORIDA INTERNATIONAL UNIVERSITY   (United States)

Author keywords

Adiabatic barrier; Methyl rotation; Molecular dynamics simulation; NMR correlation time; Protein flexibility; SNase; Staphylococcal nuclease

Indexed keywords

METHYL GROUP; NUCLEASE;

ARTICLE; CALCULATION; CARBON NUCLEAR MAGNETIC RESONANCE; COMPUTER PROGRAM; CONTROLLED STUDY; CORRELATION ANALYSIS; CRYSTAL STRUCTURE; GENE INSERTION; GENE MUTATION; GEOMETRY; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; NONHUMAN; POINT MUTATION; PRIORITY JOURNAL; PROTEIN STRUCTURE; ROTATION; STAPHYLOCOCCUS; X RAY CRYSTALLOGRAPHY;

ALANINE; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; MAGNETIC RESONANCE SPECTROSCOPY; MICROCOCCAL NUCLEASE; MODELS, THEORETICAL; MUTATION; PROTEIN CONFORMATION; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; TIME FACTORS;

EID: 3042801576     PISSN: 09252738     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JNMR.0000032553.13686.0b     Document Type: Article

References (22)

1. Akke, M., Bruschweiler, R. and Palmer, A.G. (1993) J. Am. Chem. Soc., 115, 9382-9833.
2. Berman, H.M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T.N., Weissig, H., Shindyalov T.N. and Bourne, P.E. (2000) Nucl. Acids Res., 28, 235-242.
3. Brooks, B.R., Bruccoleri, R.E., Olafson, B.D., States, D.J., Swaminathan, S. and Karplus, M. (1983) J. Comp. Chem., 4, 187-217.
4. Chatfield, D.C. and Wong, S.E. (2000) J. Phys. Chem. B., 104, 11342-11348.
5. Chatfield, D.C., Augsten, A., Wong, S.E. and D'Cunha, C. (2003) J. Comp. Chem., 24, 1052-1058.
6. Chatfield, D.C., Szabo, A.. and Brooks, B.R. (1998) J. Am. Chem. Soc., 120, 5301-5311.
7. Finerty Jr., P.J., Muhandiram, R. and Forman-Kay, J.D. (2002) J. Mol. Biol., 322, 605-620.
8. Ishima, R., Louis, J.M. and Torchia, D.A. (2001a) J. Mol. Biol., 305, 515-521.
9. Ishima, R., Louis, J.M. and Torchia, D.A. (2001b) J. Biomol. NMR, 21, 167-171.
10. Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., Impey, R.W. and Klein, M.L. (1983) J. Chem. Phys., 79, 926-935.
11. Li, Z., Raychaudhuri, S. and Wand, A.J. (1996) Protein Sci., 5, 2647-2650.
12. Lipari, G. and Szabo, A. (1982a) J. Am. Chem. Soc., 104, 4546-4559.
13. Lipari, G. and Szabo, A. (1982b) J. Am. Chem. Soc., 104, 4559-4570.
14. Mittermaier, A., Kay, L.E. and Forman-Kay, J.D. (1999) J. Biomol. NMR, 13, 181-185.
15. Molecular Simulation Inc., Burlington, MA, parameter file for CHARMM version 21, released May 22, 1990.
16. Momany, F.A. and Rone, R. (1992) J. Comp. Chem., 13, 888-900.
17. Muhandiram, D.R., Yamazaki, T., Sykes, B.D. and Kay, L.E. (1995) J. Am. Chem. Soc., 117, 11536-11544.
18. Nicholson, L.K., Kay, L.E. and Torchia, D.A. (1996) NMR Spectroscopy and its Application to Biomedical Research, Elsevier, New York, NY.
19. Steinbach, P.J. and Brooks, B.R. (1993) Proc. Natl. Acad. Sci. USA, 90, 9135-9139.
20. Wand, A.J., Urbauer, J.L., McEvoy, R.P. and Bieber, R.J. (1996) Biochem., 35, 6116-6125.
21. Yang, D., Mok, Y.-K., Forman-Kay, J.D., Farrow, N.A. and Kay, L.E. (1997) J. Mol. Biol., 272, 790-804.
22. Yang, D.Y. and Kay, L.E. (1996) J. Mol. Biol., 263, 369-382.