{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T00:37:55Z","timestamp":1760143075941,"version":"build-2065373602"},"reference-count":69,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2024,1,24]],"date-time":"2024-01-24T00:00:00Z","timestamp":1706054400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Ministry of Education, Youth and Sports of the Czech Republic for specific university research","award":["A1_FPBT_2023_003","90254","VEGA 1\/0116\/22","APVV-22-0133"],"award-info":[{"award-number":["A1_FPBT_2023_003","90254","VEGA 1\/0116\/22","APVV-22-0133"]}]},{"name":"e-INFRA CZ","award":["A1_FPBT_2023_003","90254","VEGA 1\/0116\/22","APVV-22-0133"],"award-info":[{"award-number":["A1_FPBT_2023_003","90254","VEGA 1\/0116\/22","APVV-22-0133"]}]},{"name":"Slovak Research and Development Agency","award":["A1_FPBT_2023_003","90254","VEGA 1\/0116\/22","APVV-22-0133"],"award-info":[{"award-number":["A1_FPBT_2023_003","90254","VEGA 1\/0116\/22","APVV-22-0133"]}]},{"DOI":"10.13039\/501100005357","name":"Ministry of Education, Science, Research and Sports of the Slovak Republic and the Slovak Academy of Sciences","doi-asserted-by":"publisher","award":["A1_FPBT_2023_003","90254","VEGA 1\/0116\/22","APVV-22-0133"],"award-info":[{"award-number":["A1_FPBT_2023_003","90254","VEGA 1\/0116\/22","APVV-22-0133"]}],"id":[{"id":"10.13039\/501100005357","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Symmetry"],"abstract":"<jats:p>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.<\/jats:p>","DOI":"10.3390\/sym16020138","type":"journal-article","created":{"date-parts":[[2024,1,24]],"date-time":"2024-01-24T04:35:40Z","timestamp":1706070940000},"page":"138","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Conformational and Chiroptical Properties of Salicylamide-Based Peptidomimetics"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1603-0445","authenticated-orcid":false,"given":"Ivan","family":"Raich","sequence":"first","affiliation":[{"name":"Department of Chemistry of Natural Compounds, Faculty of Food and Biochemical Technology, University of Chemistry and Technology in Prague, Technicka 5, 166 28 Prague 6, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Karel","family":"Pauk","sequence":"additional","affiliation":[{"name":"Institute of Organic Chemistry and Technology, Faculty of Chemical Technology, University of Pardubice, Studentska 95, 530 09 Pardubice, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9476-9627","authenticated-orcid":false,"given":"Ales","family":"Imramovsky","sequence":"additional","affiliation":[{"name":"Institute of Organic Chemistry and Technology, Faculty of Chemical Technology, University of Pardubice, Studentska 95, 530 09 Pardubice, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2003-9052","authenticated-orcid":false,"given":"Josef","family":"Jamp\u00edlek","sequence":"additional","affiliation":[{"name":"Department of Chemical Biology, Faculty of Science, Palacky University, Slechtitelu 27, 783 71 Olomouc, Czech Republic"},{"name":"Department of Analytical Chemistry, Faculty of Natural Sciences, Comenius University, Ilkovicova 6, 842 15 Bratislava, Slovakia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2024,1,24]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Devinsky, F. 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