Jump to main content
Jump to site search

Issue 10, 2000
Previous Article Next Article

Methylated uracil dimers: potential energy and free energy surfaces

Author affiliations

Abstract

Theoretical analysis of the formation of 1-methyluracil, 3-methyluracil and 1,3-dimethyluracil dimers was performed. Stabilization energies of these dimers were evaluated with the Cornell et al. force field (J. Am. Chem. Soc., 1995, 117, 5179). In total 16, 13 and 15 energy minima were studied for the three dimers. Thermodynamic data were obtained with the rigid rotor–harmonic oscillator–ideal gas approximation. Furthermore, populations of various structures were determined by molecular dynamic simulations in the NVE microcanonical ensemble and numerical evaluation of the configuration integrals in the NVT canonical ensemble. The potential energy surfaces (PESs) and the free energy surfaces (FESs) of these dimers differ. The largest difference was found for the 1-methyluracil dimer where the global and first local minima on the PES and FES do not coincide.

Back to tab navigation

Publication details

The article was received on 07 Feb 2000, accepted on 22 Mar 2000 and first published on 03 May 2000


Article type: Paper
DOI: 10.1039/B001022G
Phys. Chem. Chem. Phys., 2000,2, 2419-2424

  •   Request permissions

    Methylated uracil dimers: potential energy and free energy surfaces

    M. Kratochvíl, O. Engkvist, J. Vacek, P. Jungwirth and P. Hobza, Phys. Chem. Chem. Phys., 2000, 2, 2419
    DOI: 10.1039/B001022G

Search articles by author

Spotlight

Advertisements