Uracil dimer: Potential energy and free energy surfaces. Ab initio beyond Hartree-Fock and empirical potential studies

Journal of Physical Chemistry A

Volumn 102, Issue 35, 1998, Pages 6921-6926

  Kratochvíl, Martin ^a   Engkvist, Ola ^a   Šponer, Jiří ^a   Jungwirth, Pavel ^a   Hobza, Pavel ^a  

^a J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000259941     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9816418     Document Type: Article

References (24)

1. (a) Hobza, P.; Sandorfy, C. J. Am. Chem. Soc. 1987, 109, 1302.
2. (b) Šponer, J.; Leszczynski, J.; Hobza, P. J. Phys. Chem. 1996, 100, 1965.
3. (a) Aida, M.; Nagata, C. Int. J. Quantum Chem. 1986, 29, 1253.
4. (b) Šponer, J.; Leszczynski, J.; Hobza, P. J. Phys. Chem. 1996, 100, 5590.
5. (c) Šponer, J.; Leszczynski, J.; Hobza, P. J. Comput. Chem. 1996, 17, 841.
6. (d) Šponer, J.; Leszczynski, J.; Hobza, P. J. Biomol. Struct. Dyn. 1996, 14, 117.
7. (e) Šponer, J.; Gabb, H. A.; Leszczynski, J.; Hobza, P. Biophys. J. 1997, 73, 76.
8. Vacek, J.; Hobza, P. J. Phys. Chem. 1995, 99, 17088.
9. Saykally, R., personal communication, 1996.
10. (a) Cech, T. R.; Damberger, S. H.; Gutell, R. R. Nat. Struct. Biol. 1994, 1, 273.
11. (b) Grüne, M.; Fürste, J. P.; Klussmann, S.; Erdmann, V. A.; Brown, L. R. Nucleic Acid Res. 1996, 24, 2592.
12. (c) Lietzke, S. E.; Barnes, C. L.; Berglund, J. A.; Kundrot, C. E. Structure 1996, 4, 917.
13. (d) Wahl, M.; Rao, S. T.; Sundaralingam, M. Nat. Struct. Biol. 1996, 3, 24.
14. McCarthy, W.; Smets, J.; Adamowicz, L.; Plokhotnichenko, A. M.; Radchenko, E. D.; Sheina, G. G.; Stepanian, S. G. Mol. Phys. 1997, 91, 513.
15. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. E.; Kollman, P. J. Am. Chem. Soc. 1995, 117, 5179.
16. Hobza, P.; Kabeláč, M.; Šponer, J.; Mejzlík, P.; Vondrášek, J. J. Comput. Chem. 1997, 18, 1136.
17. Atkins, P. W. Physical Chemistry; Oxford University Press: Oxford, 1994; Chapter 20.
18. Smith, G. D.; Jaffe, R. L. J. Phys. Chem. 1996, 100, 9624.
19. Heindenreich, A.; Jortner, J. Package of MD programs for molecular clusters, 1992.
20. Besides 11 low-energy structures, there exist several H-bonded structures with higher energy, all with one or two C-H⋯O=C H-bonds. However, in our MD and NVT ensemble analysis these structures were insignificantly populated.
21. Hobza, P.; Šponer, J. Chem. Phys. Lett. 1998, 288, 7.
22. Hobza, P.; Šponer, J. Chem. Phys. Lett. 1996, 261, 379.
23. Allen, M. P.; Tildesey, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
24. Chandler, D. Introduction to Modem Statistical Mechanics; Oxford University Press: Oxford, 1987.