Computational study of hydrogen-bonding complex formation of helical polypeptides with water molecule

Journal of Molecular Structure: THEOCHEM

Volumn 942, Issue 1-3, 2010, Pages 7-14

  Makshakova, Olga ^a   Ermakova, Elena ^a  

^a KAZAN INSTITUTE OF BIOCHEMISTRY AND BIOPHYSICS   (Russian Federation)

Author keywords

Complex formation; Density functional theory; Polypeptide

Indexed keywords

EID: 75149112566     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.11.026     Document Type: Article

References (38)

1. de Visser S.P. Biochem. Soc. Trans. 37 (2009) 373
2. Friesner R., and Guallar V. Annu. Rev. Phys. Chem. 56 (2005) 389
3. Dearden J.C. Environ. Toxicol. Chem. 22 (2003) 1696
4. Hunt N.T., Kattner L., Shanks R.P., and Wynne K. J. Am. Chem. Soc. 129 (2007) 3168
5. Iwamoto R., and Murase H. J. Polym. Sci. B Polym. Phys. 41 (2003) 1722
6. McColl I.H., Blanch E.W., Hecht L., and Barron L.D. J. Am. Chem. Soc. 126 (2004) 8181
7. Pimenov K.V., Bykov S.V., Mikhonin A.V., and Asher S.A. J. Am. Chem. Soc. 127 (2005) 2840
8. Messer B.M., Cappa C.D., Smith J.D., Drisdell W.S., Schwartz C.P., Cohen R.C., and Saykally R.J. J. Phys. Chem. B 109 (2005) 21640
9. Takayanagi T., Yoshikawa T., Kakizaki A., Shiga M., and Tachikawa M. J. Mol. Struct.: THEOCHEM 869 (2008) 29
10. Leng Y., Zhang M., Song C., Chen M., and Lin Z. J. Mol. Struct.: THEOCHEM 858 (2008) 52
11. Zhang Y., and Huang K. J. Mol. Struct.: THEOCHEM 864 (2008) 48
12. Ahn D., Park S., Jeon I., Lee M., Kim N., Han Y., and Lee S. J. Phys. Chem. B 107 (2003) 14109
13. Zhang H., Zhou Zh., and Shi Y. J. Phys. Chem. A 108 (2004) 6735
14. Anderson J.A., Hopkins B.W., Chapman J.L., and Tschumper G.S. J. Mol. Struct.: THEOCHEM 771 (2006) 65
15. Turner D.R., and Kubelka J. J. Phys. Chem. B 111 (2007) 1834
16. Liu D., Wyttenbach T., Barran P.E., and Bowers M.T. J. Am. Chem. Soc. 125 (2003) 8458
17. Kubelka J., Huang R., and Keiderling T.A. J. Phys. Chem. B 109 (2005) 8231
18. Mullin J.M., and Gordon M.S. J. Phys. Chem. B 113 (2009) 8657
19. Svensson M., Humbel S., Froese R.D.J., Matsubara T., Sieber S., and Morokuma K. J. Phys. Chem. 100 (1996) 19357
20. Vreven T., and Morokuma K. J. Chem. Phys. 113 (2000) 2969
21. HyperChem8.0, Hypercube, Inc., Gainesville, FL 32601.
22. Topol I.A., Burt S.K., Deretey E., Tang T., Perczel A., Rashin A., and Csizmadia I.G. J. Am. Chem. Soc. 123 (2001) 6054
23. Wieczorek R., and Dannenberg J.J. J. Am. Chem. Soc. 126 (2004) 14198
24. MacKerell Jr. A.D., Bashford D., Bellott M., Dunbrack Jr. R.L., Evanseck J.D., Field M.J., Fischer S., Gao J., Guo H., Ha S., Joseph-McCarthy D., Kuchnir L., Kuczera K., Lau F.T.K., Mattos C., Michnick S., Ngo T., Nguyen D.T., Prodhom B., Reiher III W.E., Roux B., Schlenkrich M., Smith J.C., Stote R., Straub J., Watanabe M., Wiorkiewicz-Kuczera J., Yin D., and Karplus M. J. Phys. Chem. B 102 (1998) 3586
25. Stewart J.J.P. J. Comput. Chem. 10 (1989) 221
26. Lang J., Jada A., and Malliaris A. J. Phys. Chem. 92 (1988) 1946
27. Becke A.D. J. Chem. Phys. 98 (1993) 5648
28. Becke A.D. Phys. Rev. A 38 (1988) 3098
29. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
30. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian03.
31. Binkley J.S., Pople J.A., and Hehre W.J. J. Am. Chem. Soc. 102 (1980) 939
32. K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov, A.D. MacKerell Jr., J. Comput. Chem. (2009) doi:10.1002/jcc.21367.
33. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
34. Ireta J., Neugebauer J., Scheffler M., Rojo A., and Galvan M. J. Phys. Chem. B 107 (2003) 1432
35. Wieczorek R., and Dannenberg J.J. J. Am. Chem. Soc. 125 (2003) 8124
36. Vener M.V., Egorova A.N., Fomin D.P., and Tsirelson V.G. J. Phys. Org. Chem. 22 (2009) 177
37. Sun Y., Parker M.H., Weigele P., Casjens S., Prevelige P.E., and Krishna N.R. J. Mol. Biol. 297 (2000) 1195
38. Elstner M., Jalkanen K.J., Knapp-Mohammady M., Frauenheim T., and Suhai S. Chem. Phys. 263 (2001) 203