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Vibrational Spectroscopy in Protein Research: From Purified Proteins to Aggregates and Assemblies
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SYSNO ASEP 0524973 Document Type M - Monograph Chapter R&D Document Type Monograph Chapter Title Interpretation of vibrational optical activity spectra of proteins Author(s) Hudecová, Jana (UOCHB-X) RID, ORCID
Bouř, Petr (UOCHB-X) RID, ORCIDSource Title 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 Pages s. 219-248 Number of pages 30 s. Number of pages 585 Publication form Print - P Language eng - English Country GB - United Kingdom Keywords vibrational optical activity ; spectra simulations ; proteins Subject RIV BO - Biophysics OECD category Biophysics R&D Projects GA18-05770S GA ČR - Czech Science Foundation (CSF) LTC17012 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) EF16_019/0000729 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Institutional support UOCHB-X - RVO:61388963 DOI 10.1016/B978-0-12-818610-7.00008-6 Annotation 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. 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 2021
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