ŠPONER, Jiří, Judit ŠPONEROVÁ, Arnošt MLÁDEK, Pavel BANÁŠ, Petr JURECKA a 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, roč. 64, č. 1, s. 3-11. ISSN 1046-2023. Dostupné z: 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 a 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, roč.~64, č.~1, s.~3-11. ISSN~1046-2023. Dostupné z: https://dx.doi.org/10.1016/j.ymeth.2013.05.025.
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