AMI parameters for the prediction of1H and13C NMR chemical shifts in proteins

Journal of Physical Chemistry A

Volumn 113, Issue 43, 2009, Pages 11550-11559

  Williams, Duane E ^a   Peters, Martin B ^a   Wang, Bing ^a   Roitberg, Adrian E ^a   Kenneth M Jr , Merz ^a  

^a University of Florida ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO AND DFT; AMINO ACID RESIDUES; BIOLOGICAL STUDIES; CHEMICAL ENVIRONMENT; GLOBULAR PROTEINS; NMR CHEMICAL SHIFTS; NMR STUDIES; PARAMETRIZATIONS; PERTURBATION THEORY; PROTEIN SYSTEM; QUANTUM MECHANICAL; RMS ERRORS; SECONDARY STRUCTURES; SEMI-EMPIRICAL; TRAINING SETS;

AMINES; AMINO ACIDS; BIOLOGICAL SYSTEMS; CHEMICAL SHIFT; FUNCTIONAL GROUPS; HYDROGEN; ORGANIC ACIDS; PERTURBATION TECHNIQUES;

NUCLEAR MAGNETIC RESONANCE;

PROTEIN;

ARTICLE; CHEMISTRY; HUMAN; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTEIN DATABASE; QUANTUM THEORY;

DATABASES, PROTEIN; HUMANS; MAGNETIC RESONANCE SPECTROSCOPY; PROTEINS; QUANTUM THEORY;

EID: 70350378483     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9028722     Document Type: Article

References (26)

1. Helgaker, T.; Jaszunski, M.; Ruud, K. chem. Rev. 1999, 99, 293.
2. Haser, M.; Ahlrichs, R.; Baron, H. P.; Weis, P.; Horn, H. Theor. Chim. Acta 1992, 83, 455.
3. Kussmann, J.; Ochsenfeld, C. J. Chem. Phys. 2007, 127, 054.103/ 1.
4. Ochsenfeld, C.; Kussmann, J.; Koziol, F. Angew. Chem., Int. Ed. 2004, 43, 4485.
5. Kussmann, J.; Ochsenfeld, C. J. Chem. Phys. 2007, 127.
6. Gao, Q.; Yokojima, S.; Kohno, T.; Ishida, T.; Fedorov, D. G.; Kitaura, K.; Fujihira, M.; Nakamura, S. Chem. Phys. Lett. 2007, 445, 331.
7. Cui, Q.; Karplus, M. J. Phys. Chem. B 2000, 104, 3721.
8. Dedios, A. C.; Oldfield, E. Chem. Phys. Lett. 1993, 205, 108.
9. Pickard, C. J.; Mauri, F. Phys. Rev. B 2001, 6324.
10. Neal, S.; Nip, A. M.; Zhang, H. Y.; Wishart, D. S. J. Biomol, NMR 2003, 26, 215.
11. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899.
12. Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
13. Wu, W. X.; You, X. Z.; Dai, A. B. Sci. Sinica Ser. B-Chem. Biol. Agric. Med. Earth Sci. 1988, 31, 1048.
14. Wang, B.; Brothers, E. N.; van der Vaart, A.; Merz, K. M. J. Chem. Phys. 2004, 120, 11392.
15. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
16. Patchkovskii, S.; Thiel, W. J. Comput. Chem. 1999, 20, 1220.
17. Williams, D. E.; Peters, M. B.; Wang, B.; Merz, K. M. J. Phys. Chem. A 2008, 112, 8829.
18. Brothers, E. N.; Merz, K. M. J. Phys. Chem. B 2002, 106, 2779.
19. Rossi, I.; Truhlař, D. G. Chem. Phys. Lett. 1995, 233, 231.
20. Peters, M. B.; Williams, D. E.; Merz Jr., K. M. Unpublished results.
21. Wang, B.; Raha, K.; Liao, N.; Peters, M. B.; Kim, H.; Westerhoff, L. M.; Wollacott, A. M.; van der Vaart, A.; Gogonea, V.; Suarez, D.; Dixon, S. L.; Vincent, J. J.; Brothers, E. N.; Merz, K. M., Jr. DivCon.
22. Ulrich, E. L.; Akutsu, H.; Doreleijers, J. F.; Harano, Y.; Ioannidis, Y. E.; Lin, J.; Livny, M.; Mading, S.; Maziuk, D.; Miller, Z.; Nakatani, E.; Schulte, C. F.; Tolmie, D. E.; Wenger, R. K.; Yao, H. Y.; Markley, J. L. Nucleic Acids Res. 2008, 36, D402.
23. Moon, S.; Case, D. A. J. Biomol. NMR 2007, 38, 139.
24. Case, D. A.; Darden, T. A.; Cheatham, T. E., III; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Merz, K. M.; Pearlman, D. A.; Crowley, M.; Walker, R. C.; Zhang, W.; Wang, B.; Hayik, S.; Roitberg, A.; Seabra, G.; Wong, K. F.; Paesani, F.; Wu, X.; Brozell, S.; Tsui, V.; Gohlke, H.; Yang, L.; Tan, C.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Mathews, D. H.; Schafmeister, C.; Ross, W. S.; Kollman, P. A. AMBER 9; University of California: San Francisco, 2006.
25. Hornak, V.; Abel, R.; Okur, A.; Strockbine, B.; Roitberg, A.; Simmerling, C. Proteins 2006, 65, 712.
26. Stewart, J. J. P. J. Mol. Model, 2008, 14, 499.