{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,23]],"date-time":"2026-07-23T06:48:32Z","timestamp":1784789312226,"version":"3.55.0"},"reference-count":51,"publisher":"Wiley","issue":"5-6","license":[{"start":{"date-parts":[[2025,4,20]],"date-time":"2025-04-20T00:00:00Z","timestamp":1745107200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["392923329"],"award-info":[{"award-number":["392923329"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["553513584"],"award-info":[{"award-number":["553513584"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["analyticalsciencejournals.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Magnetic Reson in Chemistry"],"published-print":{"date-parts":[[2025,5]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Heterophyllin B is a natural occurring cyclic peptide with diverse attributed bioactivities. NMR\u2010based conformational analysis of cyclic peptides often poses a challenge due to limited isotropic solution\u2010state NMR data. In this study, we combined isotropic and anisotropic NMR observables including\n                    <jats:italic>J<\/jats:italic>\n                    \u2010coupling, NOEs, amide proton temperature coefficients, and residual dipolar couplings (RDCs), which enabled the determination of a minimal conformational ensemble of heterophyllin B in methanol at density functional theory (DFT) accuracy. For conformational sampling of a cyclic peptide with a high degree of conformational freedom, we proposed a computational strategy that combines the Conformer\u2013Rotamer Ensemble Sampling Tool (CREST) with the Commandline Energetic SOrting (CENSO). This combined computational and NMR\u2010based approach offers a robust framework for the conformational analysis of cyclic peptides.\n                  <\/jats:p>","DOI":"10.1002\/mrc.5523","type":"journal-article","created":{"date-parts":[[2025,4,21]],"date-time":"2025-04-21T01:58:51Z","timestamp":1745200731000},"page":"417-423","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Heterophyllin B: Combining Isotropic and Anisotropic NMR for the Conformational Analysis of a Natural Occurring Cyclic Peptide"],"prefix":"10.1002","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-1741-0650","authenticated-orcid":false,"given":"Anton\u00a0F.","family":"Ketzel","sequence":"first","affiliation":[{"name":"Research Unit of Structural Chemistry &amp; Computational Biophysics Leibniz\u2010Forschungsinstitut f\u00fcr Molekulare Pharmakologie (FMP)  Berlin Germany"},{"name":"Strukturelle Chemische Biologie und Cheminformatik, Institut f\u00fcr Chemie Technische Universit\u00e4t Berlin  Berlin Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yang","family":"Hu","sequence":"additional","affiliation":[{"name":"Research Unit of Structural Chemistry &amp; 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