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Density-functional, density-functional tight-binding, and wave-function calculations on biomolecular systems
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SYSNO ASEP 0090271 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Density-functional, density-functional tight-binding, and wave-function calculations on biomolecular systems Title Použití výpočetních metod založených na teorii funkcionálu hustoty pro studium biomolekulových soustav a srovnání s jinými kvantově-chemickými metodami Author(s) Kubař, Tomáš (UOCHB-X)
Jurečka, Petr (UOCHB-X)
Černý, Jiří (UOCHB-X)
Řezáč, Jan (UOCHB-X) RID, ORCID
Otyepka, M. (CZ)
Valdes, Haydee (UOCHB-X)
Hobza, Pavel (UOCHB-X) RID, ORCIDSource Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 111, č. 26 (2007), s. 5642-5647Number of pages 6 s. Language eng - English Country US - United States Keywords density functional theory ; empirical dispersion-energy term ; non-covalent interactions Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) IAA400550510 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) GD203/05/H001 GA ČR - Czech Science Foundation (CSF) GA203/05/0009 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40550506 - UOCHB-X (2005-2011) DOI 10.1021/jp068858j Annotation Two approaches combining density-functional-theory calculations with an empirical dispersion-energy term are investigated in terms of performance and usability in the studies of biomolecular systems. The interaction energy, structure and infrared spectra yielded for selected representative systems are found in a good agreement with reference data. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2008
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