Department
of Physical Chemistry, Faculty of Chemistry, University of Bucharest,
Blvd. Elisabeta 4-12, Bucharest RO-70346, Romania
cbendic@gw-chimie.math.unibuc.ro
This program was especially conceived in order to identify and analyze intermolecular interactions in biopolimers.
SHB_interactions is a program based on Extended Hückel calculation that uses the Mulliken overlap populations as a quantitative quantum chemical criterion, able to measure the strength of hydrogen bonds and other atom-atom intermolecular interactions.
Differing from the previous HBplus and HBexplore programs, based on arbitrary geometrical criteria, which outlines only the potential hydrogen bonds, this program allows an estimate of the contribution of every atom-atom intermolecular interaction to the stabilization of both DNA and RNA as well as the drug-nucleic acid complex.
In this program, the Mulliken overlap populations calculated in the frame of the Extended Hückel method are used for the evaluation of the interaction strength. Due to its molecular size, it is impossible to use a quantum chemical method to compute the electronic structure of a nucleic acid. Therefore the calculation is performed on the base-base or base-drug pairs after their cutoff from the biopolimer structure and the addition of the atoms needed to complete nucleotide structures.
Our theoretical results underline that, besides classical hydrogen bonds, the other types of atom-atom intermolecular interactions have a significant contribution to the specific interaction of the drug with nucleic acids
A description of the program and examples for its application will be available soon.
To receive a copy of SHB_interactions please
fill out the license agreement and send me your
name and affiliation.
The source code written in C will be distributed via e-mail.