DOI: 10.1135/cccc20032231. Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies

Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies

10.1135/cccc20032231

Crossref journal-article

Institute of Organic Chemistry & Biochemistry

Collection of Czechoslovak Chemical Communications (111)

Abstract

Ab initio quantum-chemical calculations with inclusion of electron correlation significantly contributed to our understanding of molecular interactions of DNA and RNA bases. Some of the most important findings are introduced in the present overview: structures and energies of hydrogen bonded base pairs, nature of base stacking, interactions between metal cations and nucleobases, nonplanarity of isolated nucleobases and other monomer properties, tautomeric equilibria of nucleobases, out-of-plane hydrogen bonds and amino acceptor interactions. The role of selected molecular interactions in nucleic acids is discussed and representative examples where these interactions occur are given. Also, accuracy of density functional theory, semiempirical methods, distributed multipole analysis and empirical potentials is commented on. Special attention is given to our very recent reference calculations on base stacking and H-bonding. Finally, we briefly comment on the relationship between advanced ab initio quantum-chemical methods and large-scale explicit solvent molecular dynamics simulations of nucleic acids.

Bibliography

Å poner, J., & Hobza, P. (2003). Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies. Collection of Czechoslovak Chemical Communications, 68(12), 2231â2282.

Authors 2

Jiří Šponer (first)
Pavel Hobza (additional)

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Dates

Type	When
Created	21 years, 8 months ago (Dec. 15, 2003, 5:24 a.m.)
Deposited	6 years, 11 months ago (Sept. 9, 2018, 1:55 p.m.)
Indexed	1 year, 10 months ago (Oct. 18, 2023, 5:30 a.m.)
Issued	22 years, 7 months ago (Jan. 1, 2003)
Published	22 years, 7 months ago (Jan. 1, 2003)
Published Online	22 years, 7 months ago (Jan. 1, 2003)
Published Print	22 years, 7 months ago (Jan. 1, 2003)

Funders 0

None

BibTeX

@article{_poner_2003, title={Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies}, volume={68}, ISSN={1212-6950}, url={http://dx.doi.org/10.1135/cccc20032231}, DOI={10.1135/cccc20032231}, number={12}, journal={Collection of Czechoslovak Chemical Communications}, publisher={Institute of Organic Chemistry & Biochemistry}, author={Šponer, Jiří and Hobza, Pavel}, year={2003}, pages={2231–2282} }

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