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Theoretical Modeling of Peptide .alpha.-Helical Circular Dichroism in Aqueous Solution
- 1.0359110 - ÚOCHB 2012 RIV US eng J - Journal Article
Kaminský, Jakub - Kubelka, J. - Bouř, Petr
Theoretical Modeling of Peptide .alpha.-Helical Circular Dichroism in Aqueous Solution.
Journal of Physical Chemistry A. Roč. 115, č. 9 (2011), s. 1734-1742. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA AV ČR IAA400550702; GA ČR GPP208/10/P356; GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200550902
Institutional research plan: CEZ:AV0Z40550506
Keywords : circular dichroism * DFT * transition dipole coupling
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011
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.
Permanent Link: http://hdl.handle.net/11104/0006425
Number of the records: 1