Potential energy and free energy surfaces of all ten canonical and methylated nucleic acid base pairs: Molecular dynamics and quantum chemical ab initio studies

Journal of Physical Chemistry B

Volumn 105, Issue 24, 2001, Pages 5804-5817

  Kabeláč, Martin ^a   Hobza, Pavel ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

POTENTIAL ENERGY SURFACES (PES);

ENTROPY; FREE ENERGY; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POTENTIAL ENERGY; QUANTUM THEORY;

NUCLEIC ACIDS;

EID: 0035928126     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0104886     Document Type: Article

References (17)

1. Vacek, J.; Hobza, P. J. Phys. Chem. 1995, 99, 17088.
2. (a) Desfrancois, C.; Abdoul-Carime, H.; Schulz, C.P.; Schermann, J.P. Science 1995, 269, 1707.
3. (b) Schnier, P.D.; Klassen, J.S.; Stritmatter, E.F.; Williams, E.R. J. Am. Chem. Soc. 1998, 120, 9605.
4. (c) Smith, P.M. A.; Smets, J.; Adamowicz, L. J. Phys. Chem. A 1999, 103, 5784.
5. (d) McCarthy, W.; Smets, J.; Adamowicz, L.; Plokhotnicenko, A.M.; Radchenko, E.D.; Sheina, G.G.; Stepanian, S.G. Mol. Phys. 1997, 91, 513.
6. Yanson, I.K.; Teplitsky, A.B.; Sukhodub, L.F. Biopolymers 1979, 18, 1149.
7. Hohza, P.; Šponer, J. Chem. Rev. 1999, 99, 3247.
8. Kratochvíl, M.; Engkvist, O.; J. Šponer, Jungwirth, P.; Hobza, P. J. Phys. Chem. A 1998, 102, 6921.
9. Kratochvíl, M.; Engkvist, O.; Vacek, J.; Jungwirth, P.; Hobza, P. Phys. Chem. Chem. Phys. 2000, 2, 2419.
10. Kratochvíl, M.; J. Šponer, Hobza, P. J. Am. Chem. Soc. 2000, 122, 3495.
11. Ryjáček, F.; Engkvist, O.; Vacek, J.; Kratochvíl, M.; Hobza, P. J. Phys. Chem. B 2001, 105, 1197.
12. Amar, F.G.; Berry, S. J. Chem. Phys. 1986, 85, 5943.
13. Cornell, W.D.; Cieplak, P.; Bayly, C.I.; I. Gould, R.; Merz, K.M.; Ferguson, D.M.; Spellmeyer, D.C.; Fox, T.; Caldwell, J.E.; Kollman, P. J. Am. Chem. Soc. 1995, 117, 5179.
14. Hobza, P.; Kabeláč, M.; Šponer, J.; Mejzlík, P.; Vondrášek, J. J. Comput. Chem. 1997, 18, 1136.
15. Boys, S.F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
16. Bayly, C.; Cieplak, P.; Cornell, W.D.; Kollman, P.A. J. Phys. Chem. 1993, 97, 10269.
17. Heindenreich, A.; Jortner, J. Package of MD programs for molecular clusters, 1992.