Molecular dynamics simulation of formamide in water using density functional theory and classical potentials

Journal of Chemical Physics

Volumn 111, Issue 3, 1999, Pages 1117-1125

  Chalmet, S ^a   Ruiz Lopez M F ^a  

^a NANCY UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001459072     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479299     Document Type: Article

References (68)

1. F. T. Marchese, P. K. Mehrotra, and D. L. Beveridge, J. Phys. Chem. 88, 5692 (1984).
2. F. T. Marchese and D. L. Beveridge, Chem. Phys. Lett. 105, 431 (1984).
3. W. L. Jorgensen and C. J. Swenson, J. Am. Chem. Soc. 107, 1489 (1985).
4. J. S. Craw, J. M. Guest, M. D. Cooper, N. A. Burton, and I. H. Hillier, J. Phys. Chem. 100, 6304 (1996).
5. Y. P. Puhovski and B. M. Rode, J. Phys. Chem. 99, 1566 (1995).
6. Y. P. Puhovski and B. M. Rode, J. Chem. Phys. 102, 2920 (1995).
7. N. A. Burton, S. S-L. Chiu., M. M. Davidson, D. V. S. Green, I. H. Hillier, J. W. McDouall, and M. A. Vincent, J. Chem. Soc., Faraday Trans. 89, 2631 (1993).
8. M. W. Wong, K. B. Wiberg, and M. J. Frisch, J. Am. Chem. Soc. 114, 1645 (1992).
9. C. Adamo, M. Cossi, and V. Barone, J. Comput. Chem. 18, 1993 (1997).
10. M. L. Sanchez, M. A. Aguilar, and F. J. Olivares del Valle, J. Comput. Chem. 18, 313 (1997).
11. J. C. Contador, M. L. Sanchez, M. A. Aguilar, and F. J. Olivares del Valle, J. Chem. Phys. 104, 5539 (1996).
12. P. Cristinziano, F. Lelj, P. Amodeo, G. Barone, and V. Barone, J. Chem. Soc., Faraday Trans. 1 85, 621 (1989).
13. A. Warshel and R. M. Weiss, J. Am. Chem. Soc. 102, 6218 (1980).
14. A. Warshel, Computer Modeling of Chemical Reactions in Enzymes and Solutions (Wiley, New York, 1991).
15. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
16. A. Warshel and M. Levitt, J. Mol. Biol. 103, 227 (1976).
17. (a) P. A. Bash, M. J. Field, and M. Karplus, J. Am. Chem. Soc. 109, 8092 (1987);
18. (b) M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem. 11, 700 (1990).
19. J. Gao, in Reviews in Computational Chemistry, Vol. 7, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1996), pp. 119-185.
20. (a) R. V. Stanton, D. V. Hartsough, and K. N. Jr. Merz, J. Phys. Chem. 97, 11868 (1993);
21. (b) U. Chandra Singh and P. A. Kollman, J. Comput. Chem. 7, 718 (1986);
22. (c) V. Thery, D. Rinaldi, J. L. Rivail, B. Maigret, and G. G. Ferenczy, J. Comput. Chem. 15, 269 (1994);
23. (d) F. Maseras and K. Morokuma, J. Comput. Chem. 16, 1170 (1995);
24. (e) G. Monard, M. Loos, V. Thery, K. Baka, and J. L. Rivail, Int. J. Quantum Chem. 58, 153 (1996);
25. (f) X. Assfeld and J. L. Rivail, Chem. Phys. Lett. 263, 100 (1996);
26. (g) M. A. Thompson, J. Phys. Chem. 100, 14492 (1996);
27. (h) D. Bakowies and W. Thiel, J. Phys. Chem. 100, 10580 (1996);
28. (i) M. Field, Mol. Phys. 91, 835 (1997);
29. (j) P. Cummins and J. E. Gready, J. Comput. Chem. 18, 1496 (1997).
30. I. Tuñon, M. T. C. Martins-Costa, C. Millot, and M. F. Ruiz-López, J. Mol. Model. 1, 196 (1995).
31. I. Tuñon, M. T. C. Martins-Costa, C. Millot, M. F. Ruiz-López, and J. L. Rivail, J. Comput. Chem. 17, 19 (1996).
32. I. Tuñon, M. T. C. Martins-Costa, C. Millot, and M. F. Ruiz-López, J. Chem. Phys. 106, 3633 (1997).
33. M. Strnad, M. T. C. Martins-Costa, C. Millot, I. Tuñon, M. F. Ruiz-López, and J. L. Rivail, J. Chem. Phys. 106, 3643 (1997).
34. J. Gao and M. Freindorf, J. Phys. Chem. 101, 3182 (1997).
35. J. Pitarch, J. L. Pascual-Ahuir, E. Silla, I. Tuñon, and M. F. Ruiz-López, J. Comput. Chem. (in press).
36. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
37. A. St Amant and D. R. Salahub, Chem. Phys. Lett. 169, 387 (1990);
38. D. R. Salahub, R. Fournier, P. Mlynarski, I. Papai, A. St Amant, and J. Ushio, in Theory and Applications of Density Functional Approaches to Chemistry, edited by J. Labanowski and J. Andzelm (Springer, Berlin, 1991).
39. C. D. Berweger, W. F. van Gunsteren, and F. Müller-Plathe, J. Comput. Chem. 97, 1484 (1997).
40. J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc. 102, 939 (1980).
41. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
42. A. D. Becke, Phys. Rev. A 38, 3098 (1988);
43. J. P. Perdew, Phys. Rev. B 33, 8822 (1986);
44. Phys. Rev. B 34, 7406 (1986).
45. W. L. Jorgensen and C. J. Swenson, J. Am. Chem. Soc. 107, 569 (1985).
46. The optimization was made by fixing the internal parameters of formamide and water. For formamide we use the experimental geometry (E. Hirota, R. Sugisaki, C. J. Nielsen, and G. O. Sørensen, J. Mol. Spectrosc. 49, 251 (1974)) and for water the TIP3P structure.
47. P. G. Jasien and W. J. Stevens, J. Chem. Phys. 6, 3271 (1986).
48. F. Sim, A. St-Amant, I. Papai, and D. R. Salahub, J. Am. Chem. Soc. 114, 4391 (1992).
49. A. Engdahl, B. Nelander, and P. Åstrand, J. Chem. Phys. 99, 7 (1993).
50. P. R. Rablen, J. W. Lockman, and W. L. Jorgensen, J. Phys. Chem. A 102, 3782 (1998).
51. D. Dehareng, G. Dive, and J. M. Ghuysen, Theor. Chim. Acta 81, 281 (1992).
52. X. Wang, J. C. Facelli, and J. Simons, Int. J. Quantum Chem. 45, 123 (1993).
53. J. C. Contador, M. A. Aguilar, M. L. Sánchez, and F. J. Olivares del Valle, J. Mol. Struct.: THEOCHEM 314, 229 (1994).
54. F. J. Lovas, R. D. Suenram, G. T. Fraser, C. W. Gillies, and J. Zozom, J. Chem. Phys. 88, 722 (1988).
55. S. Chalmet and M. F. Ruiz-López (work in progress).
56. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
57. M. F. Ruiz-López, F. Bohr, M. T. C. Martins-Costa, and D. Rinaldi, Chem. Phys. Lett. 221, 109 (1994).
58. H. Kamei, Bull. Chem. Soc. Jpn. 41, 2269 (1968).
59. A. N. Taha, S. M. Neugebauer Crawford, and N. S. True, J. Am. Chem. Soc. 120, 1934 (1998).
60. D. Lauvergnat and P. C. Hiberty, J. Am. Chem. Soc. 119, 9478 (1997).
61. K. B. Wiberg and C. M. Brenenman, J. Am. Chem. Soc. 114, 831 (1992).
62. R. J. Kurland and E. B. Wilson, J. Chem. Phys. 27, 585 (1957).
63. F. Sim, D. R. Salahub, and S. Chin, Int. J. Quantum Chem. 43, 463 (1992).
64. S. Antonczak, M. F. Ruiz-López, and J. L. Rivail, J. Am. Chem. Soc. 116, 3912 (1994).
65. J. Gao, J. J. Pavelites, and D. Habibollazadeh, J. Phys. Chem. 100, 2689 (1996).
66. G. Jansen, F. Colonna, and J. G. Ángyán, Int. J. Quantum Chem. 58, 251 (1996).
67. P. N. Day, J. H. Jensen, M. S. Gordon, S. P. Webb, W. J. Stevens, M. Krauss, D. Garmer, H. Basch, and D. Cohen, J. Chem. Phys. 105, 1968 (1996).
68. M. Ben-Nun and T. J. Martínez, Chem. Phys. Lett. 290, 289 (1998).