Szczegóły publikacji
Opis bibliograficzny
Vibrational and ab initio molecular dynamics studies of bradykinin / Dominika ŚWIĘCH, Piotr Kubisiak, Marcin Andrzejak, Piotr Borowski, Edyta PRONIEWICZ // Journal of Molecular Structure ; ISSN 0022-2860. — 2016 — vol. 1116, s. 272–278. — Bibliogr. s. 277–278, Abstr. — Publikacja dostępna online od: 2016-03-17
Autorzy (5)
- AGHŚwięch Dominika
- Kubisiak Piotr
- Andrzejak Marcin
- Borowski Piotr
- AGHProniewicz Edyta
Słowa kluczowe
Dane bibliometryczne
| ID BaDAP | 97043 |
|---|---|
| Data dodania do BaDAP | 2016-04-13 |
| Tekst źródłowy | URL |
| DOI | 10.1016/j.molstruc.2016.03.041 |
| Rok publikacji | 2016 |
| Typ publikacji | artykuł w czasopiśmie |
| Otwarty dostęp |  |
| Czasopismo/seria | Journal of Molecular Structure |
Abstract
In this study, the comprehensive theoretical and experimental investigations of Raman (RS) and infrared absorption (IR) spectra of bradykinin (BK) are presented. The ab initio Born-Oppenheimer molecular dynamics (BOMD) calculations, in the presence of water molecules that form the first coordination sphere, were used for conformational analysis of the BK structure. Based on the Density Functional Theory (DFT) calculations at the B3LYP/6-311G(d) level the vibrational spectra were interpreted. The calculated frequencies were scaled by means of the effective scaling frequency factor (ESFF) method. The theoretical data, which confirm the compact structure of BK in the presence of the water molecules revealed the remarkable effect of the intermolecular hydrogen bonding on the BK structural properties. © 2016 Elsevier B.V. All rights reserved.
