How to understand quantum chemical computations on DNA and RNA
systems? A practical guide for non-specialists

J 2013

How to understand quantum chemical computations on DNA and RNA systems? A practical guide for non-specialists

ŠPONER, Jiří, Judit ŠPONEROVÁ, Arnošt MLÁDEK, Pavel BANÁŠ, Petr JURECKA et. al.

Základní údaje

Originální název

How to understand quantum chemical computations on DNA and RNA systems? A practical guide for non-specialists

Autoři

ŠPONER, Jiří (203 Česká republika, garant, domácí), Judit ŠPONEROVÁ (348 Maďarsko, domácí), Arnošt MLÁDEK (203 Česká republika, domácí), Pavel BANÁŠ (203 Česká republika), Petr JURECKA (203 Česká republika) a Michal OTYEPKA (203 Česká republika)

Vydání

Methods, SAN DIEGO, ACADEMIC PRESS INC ELSEVIER SCIENCE, 2013, 1046-2023

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10600 1.6 Biological sciences

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 3.221

Kód RIV

RIV/00216224:14740/13:00072151

Organizační jednotka

Středoevropský technologický institut

DOI

http://dx.doi.org/10.1016/j.ymeth.2013.05.025

UT WoS

000326430100002

Klíčová slova anglicky

DNA structure; Quantum chemistry; Molecular mechanics; Molecular structures and energies

Štítky

ok, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 15. 2. 2014 17:53, Olga Křížová

Anotace

V originále

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.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

Citovat

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.

@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.

Podrobný výpis o publikaci