Development of the force field parameters for phosphoimidazole and phosphohistidine

Journal of Computational Chemistry

Volumn 25, Issue 11, 2004, Pages 1313-1321

  Kosinsky, Yuri A ^a   Volynsky, Pavel E ^a   Lagant, Philippe ^b   Vergoten, Gerard ^b   Suzuki, Ei Ichiro ^c   Arseneiv, Alexander S ^a   Efremov, Roman G ^a  

^a SHEMYAKIN OVCHINNIKOV INSTITUTE OF BIOORGANIC CHEMISTRY   (Russian Federation)

^b UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^c AJINOMOTO CO INC   (Japan)

Author keywords

Ab initio; Force constants; Molecular dynamics; Protein phosphorylation; Quantum chemistry

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; COMPUTER SIMULATION; CONFORMATIONS; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PHOSPHATES; POTENTIAL ENERGY; QUANTUM THEORY;

FORCE CONSTANTS; FORCE FIELD PARAMETERS; PHOSPHOHISTIDINE; PHOSPHOHISTIDINE CONTAINING PROTEIN; PHOSPHOIMIDAZOLE; PROTEIN PHOSPHORYLATION;

ENZYMES;

DRUG DERIVATIVE; HISTIDINE; PHOSPHOHISTIDINE; PROTEIN;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; HISTIDINE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; PROTEINS; THERMODYNAMICS;

EID: 3142693290     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20055     Document Type: Article

References (17)

1. McEvoy, M.M.; Dahlquist, F.W. Curr Opin Struct Biol 1997, 7, 793.
2. Steeg, P.S.; Palmieri, D.; Ouatas, T.; Salerno, M. Cancer Lett 2003, 190, 1.
3. Stock, J.B.; Stock, A.M.; Mottonen, J.M. Nature 1990, 344, 395.
4. Bond, C.S.; White, M.F.; Hunter, W.N. J Biol Chem 2001, 276, 3247.
5. Ishikawa, K.; Mihara, Y.; Gondoh, K.; Suzuki, E.; Asano, Y. EMBO J 2000, 19, 2412.
6. Pirrung, M.C.; James, K. D.; Rana, V.S. J Org Chem 2000, 65, 8448.
7. van Gunsteren, W.F.; Berendsen, H.J.C. Gromos-87 manual; Biomos BV Nijenborgh 4, 9747 AG Groningen, The Netherlands, 1987.
8. Berendsen, H.J.C.; van der Spoel, D.; van Drunen, R. Comp Phys Comm 1995, 91, 43.
9. Norrby, P.; Brandt, P. Coord Chem Rev 2001, 212, 79.
10. Halgren, T.A.; Damm, W. Curr Opin Struct Biol 2001, 11, 236.
11. Frisch, M.J.; Trucks, G.W.; Schlegel, H. B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, Jr., J.A.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Salvador, P.; Dannenberg, J.J.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Baboul, A.G.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; 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.; Andres, J.L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. GAUSSIAN98, Revision A. 1x; Gaussian, Inc.: Pittsburgh, PA, 2001.
12. GaussView, version 2.1, User Manual; Gaussian, Inc.: Pittsburgh, PA, 1998.
13. Tironi, I.G.; Sperb, R.; Smith, P.E.; van Gunsteren, W.F. J Chem Phys. 1995, 102, 5451.
14. Koradi, R.; Billeter, M.; Wüthrich, K. J Mol Graphics 1996, 14, 51.
15. Pople, J.A.; Krishnan, R.; Schlegel, H.B.; DeFrees, D.; Binkley, J.S.; Frish, M.J.; Whiteside, R.F.; Hout, R.F.; Henre, W.J. Int J Quantum Chem Symp 1981, 15, 269.
16. Brooks III, C.L.; Bruccoleri, R.E.; Olafson, B.D.; States, D.J.; Swamiathan, S.; Karplus, M. J Comput Chem 1983, 4, 187.
17. Weiner, S.J.; Kollman, P.A.; Case, D.A.; Singh, U.C.; Ghio, C.; Alagona, G.; Profeta, S.; Weiner, P. J Am Chem Soc 1984, 106, 765.