Theoretical Modeling of Peptide .alpha.-Helical Circular Dichroism in Aqueous Solution

Number of the records: 1

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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, ORCID}
Number of authors	3
Source Title	Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639 Roč. 115, č. 9 (2011), s. 1734-1742
Number 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

Number of the records: 1