An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases.
J Chem Phys
; 128(20): 204102, 2008 May 28.
Article
en En
| MEDLINE
| ID: mdl-18513005
ABSTRACT
We apply the van der Waals density functional (vdW-DF) to study hydrogen bonding and stacking interactions between nucleobases. The excellent agreement of our results with high level quantum chemical calculations highlights the value of the vdW-DF for first-principles investigations of biologically important molecules. Our results suggest that, in the case of hydrogen-bonded nucleobase pairs, dispersion interactions reduce the cost of propeller twists while having a negligible effect on buckling. Furthermore, the efficient scaling of DFT methods allowed for the easy optimization of separation distance between nucleobase stacks, indicating enhancements in the interaction energy of up to 3 kcalmol over previous fixed distance calculations. We anticipate that these results are significant for extending the vdW-DF method to model larger vdW complexes and biological molecules.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Purinas
/
Pirimidinas
Tipo de estudio:
Diagnostic_studies
Idioma:
En
Revista:
J Chem Phys
Año:
2008
Tipo del documento:
Article
País de afiliación:
Estados Unidos