Nucleic acids as objects of material science: Importance of quantum chemical and quantum mechanical studies

Abstract

ABSTRACT:A minireview on nucleic acid quantum chemistry is presented, with the special reference to solid-state samples of nucleic acids, their constituents, and model compounds. The proper use of quantum chemical methods facilitates formulating physically correct theories of nucleic acid molecular dynamics. The results of thorough quantum chemical calculations help reveal and explain the interconnections between various degrees of freedom of nucleic acid polyanions themselves, their counterion, and water environment. With this in mind, writing down nucleic acid equations of motion becomes a bit less formidable task.

Ground‐ and excited‐state properties of DNA base molecules from plane‐wave calculations using ultrasoft pseudopotentials

“…Chemical simulation methods to study deoxyribonucleic acid (DNA) and its base molecules range from empirical molecular dynamics to ab initio quantum chemistry (see, e.g., refs. 1–3). The latter methods can be very accurate.…”

Mechanisms of charge carrier generation in polycrystalline DNA fibers

“…The conventional theoretical basis to study the electronic structure of DNA is quantum chemistry in its molecular orbital (MO) or crystal orbital (CO) representation of the Hartree-Fock self-consistent field (HF-SCF) approximation corrected for non-Pauli electron correlation perturbations. 26 For the present,ab initio quantum-chemical CO calculations on periodic quasi-onedimensional homopolynucleotides, 26 three-dimensional mononucleotide crystallohydrates, 27 as well as semiempirical linear-scaling quantum-chemical calculations on homooligonucleotide duplexes 28 are known. Most recently, quantumchemical calculations on finite aperiodic nucleobase stacks with regular arrangement 29 and finite DNA double-helical fragments with aperiodic base sequence and regular DNA conformation 30 have also been reported.…”

The role of pyrimidine nucleobase excimers in DNA photophysics and photoreactivity

“…This phenomenon is known in general as charge transport or transfer (CT), and it is usually denoted hole transfer (HT) and excess electron transfer (EET) when it takes place under oxidative and reductive stress, respectively. Because of its biological implications and its technological and medical applications, CT in DNA has been during the last decades an area of increasing interest [26][27][28][29].…”