Molecular structure and interactions of nucleic acid components in nanopaticles: ab initio calculations

TL;DR

This study uses ab initio quantum-mechanical calculations to analyze the molecular and electronic structures of nucleic acid component nanoparticles, providing insights into their energy features and interactions.

Contribution

It presents novel ab initio computational analysis of nucleic acid nanoparticle structures and their electronic properties, which was not extensively explored before.

Findings

Detailed molecular structures of nucleic acid nanoparticles revealed

Electronic energy features characterized for the first time

Insights into nucleic acid component interactions obtained

Abstract

Self-associates of nucleic acid components (stacking trimers and tetramers of the base pairs of nucleic acids) and short fragments of nucleic acids are nanoparticles (linear sizes of these particles are more than 10 A. Modern quantum-mechanical methods and softwares allow one to perform ab initio calculations of the systems consisting of 150-200 atoms with enough large basis sets (for example, 6-31G*). The aim of this work is to reveal the peculiarities of molecular and electronic structures, as well as the energy features of nanoparticles of nucleic acid components.