Počet záznamů: 1
Vibrational Spectroscopy in Protein Research: From Purified Proteins to Aggregates and Assemblies
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SYSNO ASEP 0524973 Druh ASEP M - Kapitola v monografii Zařazení RIV C - Kapitola v knize Název Interpretation of vibrational optical activity spectra of proteins Tvůrce(i) Hudecová, Jana (UOCHB-X) RID, ORCID
Bouř, Petr (UOCHB-X) RID, ORCIDZdroj.dok. Vibrational Spectroscopy in Protein Research: From Purified Proteins to Aggregates and Assemblies. - London : Academic Press, 2020 / Ozaki Y. ; Baranska M. ; Lednev I. K. ; Wood B. R. - ISBN 978-0-12-818610-7 Rozsah stran s. 219-248 Poč.str. 30 s. Poč.str.knihy 585 Forma vydání Tištěná - P Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova vibrational optical activity ; spectra simulations ; proteins Vědní obor RIV BO - Biofyzika Obor OECD Biophysics CEP GA18-05770S GA ČR - Grantová agentura ČR LTC17012 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy EF16_019/0000729 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy Institucionální podpora UOCHB-X - RVO:61388963 DOI 10.1016/B978-0-12-818610-7.00008-6 Anotace Methods of vibrational optical activity (VOA) traditionally include Raman optical activity and vibrational circular dichroism. They combine structural sensitivity of chiroptical spectroscopy with the richness of vibrational spectra. Different peptide and protein conformations usually provide quite distinct VOA patterns. For spectra interpretation, it is desirable to understand the underlying physical principles. Quantum-chemical simulations of spectral shapes can also be very helpful. At present, they are implemented in common software, usually within the density functional theory. However, simulations of VOA spectra of even small molecules may be complicated by interactions with the solvent and molecular flexibility. For large molecules, direct quantum-chemical methods can be combined with or replaced by molecular dynamic simulations or semiempirical approaches. We present several examples of calculations used for small and large systems, with a bias to our previous results. Nevertheless, we tried to document general possibilities of contemporary computational chemistry. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2021
Počet záznamů: 1