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Theoretical Modeling of Peptide .alpha.-Helical Circular Dichroism in Aqueous Solution
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SYSNO ASEP 0359110 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Theoretical Modeling of Peptide .alpha.-Helical Circular Dichroism in Aqueous Solution Author(s) Kaminský, Jakub (UOCHB-X) RID, ORCID
Kubelka, J. (US)
Bouř, Petr (UOCHB-X) RID, ORCIDNumber of authors 3 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 9 (2011), s. 1734-1742Number of pages 9 s. Language eng - English Country US - United States Keywords circular dichroism ; DFT ; transition dipole coupling Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA400550702 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) GPP208/10/P356 GA ČR - Czech Science Foundation (CSF) GAP208/11/0105 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000287832900028 DOI 10.1021/jp110418w Annotation In this study, the time-dependent density functional theory (TDDFT), configuration interaction with single excitation (CIS), and transition dipole coupling (TDC), were used to asses the most important factors contributing to the CD spectra of .alpha.-helical secondary structure. 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 2012
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