How to understand quantum chemical computations on DNA and RNA systems? A practical guide for non-specialists
Jazyk angličtina Země Spojené státy americké Médium print-electronic
Typ dokumentu časopisecké články, práce podpořená grantem, přehledy
PubMed
23747334
DOI
10.1016/j.ymeth.2013.05.025
PII: S1046-2023(13)00191-6
Knihovny.cz E-zdroje
- Klíčová slova
- DNA structure, Molecular mechanics, Molecular structures and energies, Quantum chemistry,
- MeSH
- DNA chemie MeSH
- konformace nukleové kyseliny * MeSH
- molekulární modely MeSH
- počítačová simulace MeSH
- RNA chemie MeSH
- simulace molekulární dynamiky * MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- přehledy MeSH
- Názvy látek
- DNA MeSH
- RNA MeSH
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.
Citace poskytuje Crossref.org
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