Quantum chemical study of the mechanism of action of vitamin K carboxylase in solvent

International Journal of Quantum Chemistry

Volumn 110, Issue 15, 2010, Pages 2744-2751

  Wu, Sangwook ^a   Liu, Shubin ^b   Davis, Charles H ^c   Stafford, Darrel W ^b   Pedersen, Lee G ^a  

^a The University of North Carolina at Chapel Hill   (United States)

^b UNIVERSITY OF NORTH CAROLINA   (United States)

^c UNIVERSITY OF NORTH CAROLINA SCHOOL OF MEDICINE   (United States)

Author keywords

Dowd mechanism; Free energy profile; Heterodimer; Solvent; Vitamin K cycle

Indexed keywords

AMINO ACIDS; COAGULATION; CONTINUUM MECHANICS; FREE ENERGY; QUANTUM CHEMISTRY; SOLUTIONS;

ALKOXIDES; AQUEOUS SOLUTIONS; BIOCHEMICAL PROCESS; BIOLOGICAL IMPLICATIONS; BLOOD COAGULATION; DIELECTRIC CONSTANTS; DOWD MECHANISM; ENERGY PROFILE; FREE ENERGY PROFILE; GLUTAMIC ACID; HETERODIMER; MECHANISM OF ACTION; POLARIZABLE CONTINUUM MODEL; QUANTUM CHEMICAL STUDIES; SOLVENT METHOD; VITAMIN K; VITAMIN K CYCLE;

SOLVENTS;

EID: 84962408737     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22740     Document Type: Conference Paper

References (31)

1. Wright, D. J.; Morris, D. P.; Stafford, D. W. In Molecular Basis of Thrombosis and Hemostasis; High, K.A., Roberts, H. R., Eds.; Marcel Dekker: New York, 1995; p 309.
2. Furie, B.; Furie, B. C. Blood 1990, 75, 1753.
3. Roberts, H. R.; Tabares, A. H. In Molecular Basis of Thrombosis and Hemostasis; High, K.A., Roberts, H. R., Eds.; Marcel Dekker: New York, 1995; p 35.
4. Dowd, P.; Hershline R.; Ham, S. W.; Naganathan, S. Science 1995, 269, 1684.
5. Ham, S. W.; Dowd, P. J Am Chem Soc 1990, 113, 7734.
6. Dowd, P.; Ham. S. W.; Geib, S. J. J Am Chem Soc 1991, 112, 1660.
7. Davis, C. H; Deerfield, D., II; Stafford, D. W; Pedersen, L. G. J Phys Chem A 2007, 111, 7257.
8. Deerfield, D.; Davis, C. H.; Wymore, T.; Stafford, D. W.; Pedersen, L. G. Int J Quant Chem 2006, 106, 2944.
9. Deerfield, D.; Davis, C. H.; Wymore, T.; Stafford, D. W.; Pedersen, L. G. J Mol Graph Model 2006, 106, 2944.
10. Silva, P. J.; Ramos, M. J. J Phys Chem B 2007, 111, 12883.
11. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J Chem Theory Comput 2005, 1, 1133.
12. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin,K.N.; Burant, J. C.; Millam, J.M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth,G.A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain,M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.;Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.;Nanayakkara, A.; Challacombe, M.; Gill, P. M.W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian03, revisionC. 02; Gaussian, Inc.: Pittsburgh, PA, 2004.
13. Chamberlin, A. C.; Kelly, C. P.; Thompson, J. D.; Lynch, B. J.; Xidos, J. D.; Li, J.; Hawkins, G. D.; Zhu, T.; Volobuev, Y.; Dupuis, M.; Rinaldi, D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. SMXGAUSS-version 3.3, University of Minnesota, Minneapolis, MN 55455, 2004.
14. Foresman, J. B.; Frisch, Exploring Chemistry with Electronic StructureMethods; Gaussian, Inc.: Pittsburgh, PA, 1996.
15. Miertuš , S.; Scrocco, E.; Tomasi, J. J Chem Phys 1981, 55, 117.
16. Cossi, M; Barone, V; Cammi, R; Tomasi, J Chem Phys Lett 1996, 255, 327.
17. Sadley-Sosnowska, N. Theo Chem Acc 2007, 118, 281.
18. Rappé A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A., III; Skiff, W. M. J Am Chem Soc 1992, 114, 10024.
19. Barone, V; Cossi, M; Tomasi, J. J Chem Phys 1997, 107, 3210.
20. Wu, S. M.; Morris, D. P.; Stafford, D. W. Proc Natl Acad Sci USA 1991, 88, 2236.
21. Li, T.; Chang, C. Y.; Jin, D. Y.; Lin, P. J.; Khvorova, A.; Stafford, D. W. Nature 2004, 427, 541.
22. Rost, S.; Fregin, A.; Ivaskevicius, V.; Conzelmann, E.; Hortnagel, K.; Pelz, H. J.; Lappegard, K.; Seifried, E.; Scharrer, I.; Tuddenham, E. G.; Muller, C. R.; Strom, T. M.; Oldenburg, J. Nature 2004, 427, 537.
23. Kuliopulos, A.; Nelson, N. P.; Yamada, M.; Walsh, C. T.; Furie, B.; Furie, B. C.; Roth, D. A. J Biol Chem 1994, 269, 21364.
24. Tie, J. K.; Zheng, M. Y.; Hsiao, K. L. N.; Perera, L.; Stafford, D. W.; Straight, D. L. Biochemistry 2008, 47, 6301.
25. Rishavy, M. A.; Hallgren, K. W.; Yakubemko, A. V.; Shtofman, R. L.; Runge, K. W.; Berkener, K. L. Biochemistry 2006, 45, 13239.
26. Wajih, N.; Sane, D. C.; Hutson, S. M.; Wallin, R. J Biol Chem 2005, 280, 10540.
27. Tie, J. K.; Nicchitta, C. V.; Heijne, G. V.; Stafford, D. W. J Biol Chem 2005, 280, 16410.
28. Tie, J. K.; Wu, S. M.; Jin, D.; Nicchitta, C. V.; Stafford, D. W. Blood 2000, 96, 973.
29. Darghouth, D.; Hallgren, K. W.; Shtofman, R. L.; Mrad, A.; Gharbi, Y.; Maherzi, A.; Kastally, R.; LeRicousse, S.; Berkner, K. L.; Rosa, J. P. Blood 1925, 2006, 108.
30. Reynold, S. M.; Käll, L.; Riffle, M. E.; Bilmes, J. A.; Noble, W. S. Plos Comput Biol 2008, 4, 10540.
31. Bernsel, A; Viklund, H.; Hennerdal, A.; Elofsson, A. Nucleic Acids Res 2009, 37, W465.