Interpretation of vibrational optical activity spectra of proteins

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00524973" target="_blank" >RIV/61388963:_____/20:00524973 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/B978-0-12-818610-7.00008-6" target="_blank" >http://dx.doi.org/10.1016/B978-0-12-818610-7.00008-6</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/B978-0-12-818610-7.00008-6" target="_blank" >10.1016/B978-0-12-818610-7.00008-6</a>

Result language
angličtina
Original language name
Interpretation of vibrational optical activity spectra of proteins
Original language description
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.
Czech name
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Czech description
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Book/collection name
Vibrational Spectroscopy in Protein Research: From Purified Proteins to Aggregates and Assemblies
ISBN
978-0-12-818610-7
Number of pages of the result
30
Pages from-to
219-248
Number of pages of the book
585
Publisher name
Academic Press
Place of publication
London
UT code for WoS chapter
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