| ŠPONER, Jiří, Judit ŠPONEROVÁ, Arnošt MLÁDEK, Pavel BANÁŠ, Petr JURECKA and Michal OTYEPKA. How to understand quantum chemical computations on DNA and RNA systems? A practical guide for non-specialists. Methods. SAN DIEGO: ACADEMIC PRESS INC ELSEVIER SCIENCE, 2013, vol. 64, No 1, p. 3-11. ISSN 1046-2023. Available from: https://dx.doi.org/10.1016/j.ymeth.2013.05.025. |
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@article{1165569,
author = {Šponer, Jiří and Šponerová, Judit and Mládek, Arnošt and Banáš, Pavel and Jurecka, Petr and Otyepka, Michal},
article_location = {SAN DIEGO},
article_number = {1},
doi = {http://dx.doi.org/10.1016/j.ymeth.2013.05.025},
keywords = {DNA structure; Quantum chemistry; Molecular mechanics; Molecular structures and energies},
language = {eng},
issn = {1046-2023},
journal = {Methods},
title = {How to understand quantum chemical computations on DNA and RNA systems? A practical guide for non-specialists},
volume = {64},
year = {2013}
}
TY - JOUR
ID - 1165569
AU - Šponer, Jiří - Šponerová, Judit - Mládek, Arnošt - Banáš, Pavel - Jurecka, Petr - Otyepka, Michal
PY - 2013
TI - How to understand quantum chemical computations on DNA and RNA systems? A practical guide for non-specialists
JF - Methods
VL - 64
IS - 1
SP - 3-11
EP - 3-11
PB - ACADEMIC PRESS INC ELSEVIER SCIENCE
SN - 10462023
KW - DNA structure
KW - Quantum chemistry
KW - Molecular mechanics
KW - Molecular structures and energies
N2 - In this review primarily written for non-experts we explain basic methodological aspects and interpretation of modern quantum chemical (QM) computations applied to nucleic acids. We introduce current reference QM computations on small model systems consisting of dozens of atoms. Then we comment on recent advance of fast and accurate dispersion-corrected density functional theory methods, which will allow computations of small but complete nucleic acids building blocks in the near future. The qualitative difference between QM and molecular mechanics (MM, force field) computations is discussed. We also explain relation of QM and molecular simulation computations to experiments. (C) 2013 Elsevier Inc. All rights reserved.
ER -
ŠPONER, Jiří, Judit ŠPONEROVÁ, Arnošt MLÁDEK, Pavel BANÁŠ, Petr JURECKA and Michal OTYEPKA. How to understand quantum chemical computations on DNA and RNA systems? A practical guide for non-specialists. \textit{Methods}. SAN DIEGO: ACADEMIC PRESS INC ELSEVIER SCIENCE, 2013, vol.~64, No~1, p.~3-11. ISSN~1046-2023. Available from: https://dx.doi.org/10.1016/j.ymeth.2013.05.025.
|
