Interrelations between crystal architecture, charge density and energy of uracil derivatives

New version of the theoretical databank of transferable aspherical pseudoatoms, UBDB2011 - towards nucleic acid modelling

The extended theoretical databank of aspherical pseudoatoms (UBDB2011) and the related LSDB program are presented. The applicability of the databank to electrostatic energy estimation for chemical systems containing nucleic base and amino-acid fragments was extensively tested.

Electrostatic interactions and sequence recognition by Zinc Fingers

Is it possible to derive quantitative information on polarization of electron density from the multipolar model?

Tests were carried out to determine whether the Hansen-Coppens multipolar model is accurate enough to study changes of electrostatic properties under the influence of a crystal field. The study revealed that electrostatic properties obtained from the multipolar model are significantly different from those obtained from theoretical cluster or perturbation theory calculations.