Conformational and Chiroptical Properties of Salicylamide-Based Peptidomimetics
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F24%3A39921931" target="_blank" >RIV/00216275:25310/24:39921931 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/24:73628770 RIV/60461373:22330/24:43930211
Result on the web
<a href="https://www.mdpi.com/2073-8994/16/2/138" target="_blank" >https://www.mdpi.com/2073-8994/16/2/138</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/sym16020138" target="_blank" >10.3390/sym16020138</a>
Alternative languages
Result language
angličtina
Original language name
Conformational and Chiroptical Properties of Salicylamide-Based Peptidomimetics
Original language description
Optical rotation (OR), the most frequently used chiroptical method, is used for the characterization of newly synthesized or isolated compounds. Computational predictions of OR are, however, mainly used for the determination of the absolute configurations of chiral compounds, but they may also be used for the verification of conformational analysis results if the experimental values are known. Our computational study deals with the conformational analysis of flexible salicylamide-based peptidomimetics, starting with a conformation search, then a low-level ab initio preoptimization of the hundreds of conformations found, and, finally, a higher-level DFT optimization. For the resulting minima structures, Boltzmann populations were calculated, followed by OR calculations for all the populated conformers using the DFT method with various basis sets with diffuse functions. Weighted averages of the ORs were compared with experimental values, and the agreement, which ranged from excellent to moderate for various compounds, served as a verification of the conformational analysis results.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Symmetry
ISSN
2073-8994
e-ISSN
2073-8994
Volume of the periodical
16
Issue of the periodical within the volume
2
Country of publishing house
CH - SWITZERLAND
Number of pages
14
Pages from-to
138
UT code for WoS article
001172684800001
EID of the result in the Scopus database
2-s2.0-85185945331