Abinitio MO and Monte Carlo simulation study on the conformation of L-alanine zwitterion in aqueous solution

Journal of Physical Organic Chemistry

Volumn 10, Issue 3, 1997, Pages 145-151

  Kikuchi, Osamu ^a   Watanabe, Toshio ^a   Ogawa, Yasushi ^a   Takase, Hideto ^a   Takahashi, Ohgi ^a  

^a UNIVERSITY OF TSUKUBA   (Japan)

Author keywords

ab initio calculation; Alanine; Conformation; Monte Carlo simulation; Solvent effect

Indexed keywords

EID: 0000343357     PISSN: 08943230     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1099-1395(199703)10:3<145::AID-POC885>3.0.CO;2-B     Document Type: Article

References (42)

1. J. S. Gaffney, R. C. Pierce and L. Friedman, J. Am. Chem. Soc. 99, 4293 (1977).
2. S. Romano and E. Clementi, Int. J. Quantum Chem. 14, 839 (1978); M. Mezei, P. K. Mehrotra and D. L. Beveridge, J. Biomol. Struct. Dyn. 2. 1 (1984); G. Alagona, C. Ghio and P. A. Kollman, J. Mol. Struct. (Theochem) 166, 385 (1988); G. Alagona and C. Ghio, J. Mol. Liq. 47, 139 (1990).
3. S. Romano and E. Clementi, Int. J. Quantum Chem. 14, 839 (1978); M. Mezei, P. K. Mehrotra and D. L. Beveridge, J. Biomol. Struct. Dyn. 2. 1 (1984); G. Alagona, C. Ghio and P. A. Kollman, J. Mol. Struct. (Theochem) 166, 385 (1988); G. Alagona and C. Ghio, J. Mol. Liq. 47, 139 (1990).
4. S. Romano and E. Clementi, Int. J. Quantum Chem. 14, 839 (1978); M. Mezei, P. K. Mehrotra and D. L. Beveridge, J. Biomol. Struct. Dyn. 2. 1 (1984); G. Alagona, C. Ghio and P. A. Kollman, J. Mol. Struct. (Theochem) 166, 385 (1988); G. Alagona and C. Ghio, J. Mol. Liq. 47, 139 (1990).
5. S. Romano and E. Clementi, Int. J. Quantum Chem. 14, 839 (1978); M. Mezei, P. K. Mehrotra and D. L. Beveridge, J. Biomol. Struct. Dyn. 2. 1 (1984); G. Alagona, C. Ghio and P. A. Kollman, J. Mol. Struct. (Theochem) 166, 385 (1988); G. Alagona and C. Ghio, J. Mol. Liq. 47, 139 (1990).
6. R. Bonaccorsi, P. Palla and J. Tomasi, J. Am. Chem. Soc. 106, 1945 (1984); B. Deprick-Cote, J. Langlet, J. Caillet, J. Berges, E. Kassab and R. Constanciel, Theor. Chim. Acta 82, 435 (1992).
7. R. Bonaccorsi, P. Palla and J. Tomasi, J. Am. Chem. Soc. 106, 1945 (1984); B. Deprick-Cote, J. Langlet, J. Caillet, J. Berges, E. Kassab and R. Constanciel, Theor. Chim. Acta 82, 435 (1992).
8. O. Kikuchi, T. Natsui and T. Kozaki, J. Mol. Struct. (Theochem) 207, 103 (1990); T. Watanabe, K. Hashimoto, H. Takase and O. Kikuchi, J. Mol. Struct. (Theochem) in press.
9. O. Kikuchi, T. Natsui and T. Kozaki, J. Mol. Struct. (Theochem) 207, 103 (1990); T. Watanabe, K. Hashimoto, H. Takase and O. Kikuchi, J. Mol. Struct. (Theochem) in press.
10. O. Kikuchi, T. Matsuoka, H. Sawahata and O. Takahashi, J. Mol. Struct. (Theochem) 305, 79 (1994).
11. S. F. Mason and G. E. Tranter, Chem. Phys. Lett. 94, 34 (1983); S. F. Mason and G. E. Tranter, Mol. Phys. 53, 1091 (1984); O. Kikuchi and H. Wang, Bull. Chem. Soc. Jpn 63, 2751 (1990).
12. S. F. Mason and G. E. Tranter, Chem. Phys. Lett. 94, 34 (1983); S. F. Mason and G. E. Tranter, Mol. Phys. 53, 1091 (1984); O. Kikuchi and H. Wang, Bull. Chem. Soc. Jpn 63, 2751 (1990).
13. S. F. Mason and G. E. Tranter, Chem. Phys. Lett. 94, 34 (1983); S. F. Mason and G. E. Tranter, Mol. Phys. 53, 1091 (1984); O. Kikuchi and H. Wang, Bull. Chem. Soc. Jpn 63, 2751 (1990).
14. A. G. Csaszar, J. Phys. Chem. 100, 3541 (1996), and references cited therein.
15. M. Cao, S. Q. Newton, J. Pranata and L. Schafer, J. Mol. Struct. (Theochem) 332, 251 (1995), and references cited therein.
16. S. Gronert and R. A. J. O'Hair, J. Am. Chem. Soc. 117, 2071 (1995).
17. A. M. Micu, D. Durand, M. Quilichini, M. J. Field and J. C. Smith, J. Phys. Chem. 99, 5645 (1995).
18. W. J. Hehre, R. Ditchfield and J. A. Pople, J. Chem. Phys. 56, 2257 (1972); the exponents of polarization and diffuse functions were taken from W. J. Hehre, L. Radom, P. v. R. Schleyer and J. A. Pople, Ab Initio Molecular Orbital Theory. Wiley, New York (1986).
19. W. J. Hehre, R. Ditchfield and J. A. Pople, J. Chem. Phys. 56, 2257 (1972); the exponents of polarization and diffuse functions were taken from W. J. Hehre, L. Radom, P. v. R. Schleyer and J. A. Pople, Ab Initio Molecular Orbital Theory. Wiley, New York (1986).
20. O. Tapia, in Quantum Theory of Chemical Reactions, edited by R. Daudel, A. Pullman, L. Salem and A. Veillard, Vol. 2, p. 25. Reidel, Dordrecht (1981).
21. T. Kozaki, K. Morihashi and O. Kikuchi, J. Mol. Struct. (Theochem) 168, 265 (1988); T. Kozaki, K. Morihashi and O. Kikuchi, J. Am. Chem. Soc. 111, 1547 (1989).
22. T. Kozaki, K. Morihashi and O. Kikuchi, J. Mol. Struct. (Theochem) 168, 265 (1988); T. Kozaki, K. Morihashi and O. Kikuchi, J. Am. Chem. Soc. 111, 1547 (1989).
23. C. J. Cramer and D. G. Truhlar, J. Am. Chem. Soc. 113, 8305 8552 (1991); C. J. Cramer and D. G. Truhlar, J. Comput. Chem. 13, 1089 (1992).
24. C. J. Cramer and D. G. Truhlar, J. Am. Chem. Soc. 113, 8305 8552 (1991); C. J. Cramer and D. G. Truhlar, J. Comput. Chem. 13, 1089 (1992).
25. O. Takahashi, H. Sawahata, Y. Ogawa and O. Kikuchi, J. Mol. Struct. (Theochem) in press.
26. D. J. Giesen, J. W. Storer, C. J. Cramer and D. G. Truhlar, J. Am. Chem. Soc. 117, 1057 (1995); B. Lee and F. M. Richards, J. Mol. Biol. 55, 379 (1971); F. M. Richards, Annu. Rev. Biophys. Bioeng. 6, 151 (1977).
27. D. J. Giesen, J. W. Storer, C. J. Cramer and D. G. Truhlar, J. Am. Chem. Soc. 117, 1057 (1995); B. Lee and F. M. Richards, J. Mol. Biol. 55, 379 (1971); F. M. Richards, Annu. Rev. Biophys. Bioeng. 6, 151 (1977).
28. D. J. Giesen, J. W. Storer, C. J. Cramer and D. G. Truhlar, J. Am. Chem. Soc. 117, 1057 (1995); B. Lee and F. M. Richards, J. Mol. Biol. 55, 379 (1971); F. M. Richards, Annu. Rev. Biophys. Bioeng. 6, 151 (1977).
29. H. Tatewaki and S. Hujinaga, J. Comput. Chem. 1, 205 (1980); Y. Sakai, H. Tatewaki and S. Hujinaga, J. Comput. Chem. 2, 100, 108 (1981); the exponents of polarization functions were taken from S. Hujinaga, Gaussian Basis Sets for Molecular Calculations. Elsevier, Amsterdam (1984).
30. H. Tatewaki and S. Hujinaga, J. Comput. Chem. 1, 205 (1980); Y. Sakai, H. Tatewaki and S. Hujinaga, J. Comput. Chem. 2, 100, 108 (1981); the exponents of polarization functions were taken from S. Hujinaga, Gaussian Basis Sets for Molecular Calculations. Elsevier, Amsterdam (1984).
31. H. Tatewaki and S. Hujinaga, J. Comput. Chem. 1, 205 (1980); Y. Sakai, H. Tatewaki and S. Hujinaga, J. Comput. Chem. 2, 100, 108 (1981); the exponents of polarization functions were taken from S. Hujinaga, Gaussian Basis Sets for Molecular Calculations. Elsevier, Amsterdam (1984).
32. H. Takase and O. Kikuchi, Chem. Phys. 181, 57 (1994).
33. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
34. J. Almolf, Å. Kvick and J. O. Thomas, J. Chem. Phys. 59, 3901 (1973); P.-G. Jonsson and A. Kvick Acta Crystallogr., Sect. B 28, 1827 (1972); G. Alagona, C. Ghio and P. A. Kollman, J. Mol. Struct. (Theochem) 166, 385 (1988).
35. J. Almolf, Å. Kvick and J. O. Thomas, J. Chem. Phys. 59, 3901 (1973); P.-G. Jonsson and A. Kvick Acta Crystallogr., Sect. B 28, 1827 (1972); G. Alagona, C. Ghio and P. A. Kollman, J. Mol. Struct. (Theochem) 166, 385 (1988).
36. J. Almolf, Å. Kvick and J. O. Thomas, J. Chem. Phys. 59, 3901 (1973); P.-G. Jonsson and A. Kvick Acta Crystallogr., Sect. B 28, 1827 (1972); G. Alagona, C. Ghio and P. A. Kollman, J. Mol. Struct. (Theochem) 166, 385 (1988).
37. N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller and E. Teller, J. Chem. Phys. 21, 1087 (1953); M. P. Alien and D. J. Tildesley, Computer Simulation of Liquids. Clarendon Press, Oxford (1987).
38. N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller and E. Teller, J. Chem. Phys. 21, 1087 (1953); M. P. Alien and D. J. Tildesley, Computer Simulation of Liquids. Clarendon Press, Oxford (1987).
39. J. C. Owicki and H. A. Scheraga, Chem. Phys. Lett. 47, 600 (1977); J. C. Owicki, ACS Symp. Ser. 86, 159 (1978); W. L. Jorgensen, B. Bigot and J. Chandrasekhar, J. Am. Chem. Soc. 104, 4584 (1982).
40. J. C. Owicki and H. A. Scheraga, Chem. Phys. Lett. 47, 600 (1977); J. C. Owicki, ACS Symp. Ser. 86, 159 (1978); W. L. Jorgensen, B. Bigot and J. Chandrasekhar, J. Am. Chem. Soc. 104, 4584 (1982).
41. J. C. Owicki and H. A. Scheraga, Chem. Phys. Lett. 47, 600 (1977); J. C. Owicki, ACS Symp. Ser. 86, 159 (1978); W. L. Jorgensen, B. Bigot and J. Chandrasekhar, J. Am. Chem. Soc. 104, 4584 (1982).
42. W. L. Jorgensen and C. Ravinohan, J. Chem. Phys. 83, 3050 (1985).