Supplementary Dataset: (Hetero)aryl Scaffold-driven Dynamics: An Integrative Approach to Study the Conformational Landscape of Macrocycles
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| Auteurs principaux: | , , , , , , |
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| Format: | Recurso digital |
| Langue: | anglais |
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Zenodo
2026
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| _version_ | 1866901994909728768 |
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| author | Ketzel, Anton Florian Diamandas, Matthew Li, Xiaolu Ou, Daniel (Yang) Lei, Xinxiang Yudin, Andrei Sun, Han |
| author_facet | Ketzel, Anton Florian Diamandas, Matthew Li, Xiaolu Ou, Daniel (Yang) Lei, Xinxiang Yudin, Andrei Sun, Han |
| contents | <p>Addtional data and raw research data for the manuscript titled "(<span class="s2"><span class="bumpedFont15">Hetero)aryl Scaffold</span></span><span class="s2"><span class="bumpedFont15">-driven Dynamics: An </span></span><span class="s2"><span class="bumpedFont15">I</span></span><span class="s2"><span class="bumpedFont15">ntegrative Approach to Study</span></span><span class="s2"><span class="bumpedFont15"> the Conformational Landscape of Macrocycles"</span></span></p> <p><strong>Computational Data:</strong></p> <ul> <li>CREST enhanced sampling output files for each cyclic peptide (CREST_Enhanced_Sampling.zip)</li> <li>CENSO refinement log-files and refined ensemble files for each cyclic peptide (CENSO_Refinement_Logs.zip)</li> <li>Geometires and DFT output files for the DFT Benchmark study (DFT_Benchmark.zip)</li> <li>DFT output files for the NMR calculations for each cyclic peptide, which were then used for the conformational deconvolution (DFT_CyclicPeptides_NMR.zip)</li> <li>DFT output files for the NEB-TS, OPT-TS and EDA analysis for the cis-trans isomerization for aryl-linked cyclic peptides (DFT_proline_cis_trans_transition_state.zip)</li> <li>DFT output files for the reinvestigated conformers, which were previously published in (M. Diamandas et al., <em>Chem. Sci., </em>14, <strong>2023</strong> and M. Diamandas et al., <em>Chem. Eur. J.</em>, 31, <strong>2025</strong>)</li> <li>GROMACS files and trajecotries for the MD and metaMD simulation of CP7 in DMSO. (Molecular_Dynamics_CP7_dynamics.zip)</li> </ul> <p><strong>Raw Bruker Spectra.</strong></p> <ul> <li>NMR spectra used for the investigation in Bruker format sorted by Cyclic Peptide (RAW_NMR_SPECTRA_Bruker.zip)</li> </ul> <p> </p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_19909873 |
| institution | Zenodo |
| language | eng |
| publishDate | 2026 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Supplementary Dataset: (Hetero)aryl Scaffold-driven Dynamics: An Integrative Approach to Study the Conformational Landscape of Macrocycles Ketzel, Anton Florian Diamandas, Matthew Li, Xiaolu Ou, Daniel (Yang) Lei, Xinxiang Yudin, Andrei Sun, Han <p>Addtional data and raw research data for the manuscript titled "(<span class="s2"><span class="bumpedFont15">Hetero)aryl Scaffold</span></span><span class="s2"><span class="bumpedFont15">-driven Dynamics: An </span></span><span class="s2"><span class="bumpedFont15">I</span></span><span class="s2"><span class="bumpedFont15">ntegrative Approach to Study</span></span><span class="s2"><span class="bumpedFont15"> the Conformational Landscape of Macrocycles"</span></span></p> <p><strong>Computational Data:</strong></p> <ul> <li>CREST enhanced sampling output files for each cyclic peptide (CREST_Enhanced_Sampling.zip)</li> <li>CENSO refinement log-files and refined ensemble files for each cyclic peptide (CENSO_Refinement_Logs.zip)</li> <li>Geometires and DFT output files for the DFT Benchmark study (DFT_Benchmark.zip)</li> <li>DFT output files for the NMR calculations for each cyclic peptide, which were then used for the conformational deconvolution (DFT_CyclicPeptides_NMR.zip)</li> <li>DFT output files for the NEB-TS, OPT-TS and EDA analysis for the cis-trans isomerization for aryl-linked cyclic peptides (DFT_proline_cis_trans_transition_state.zip)</li> <li>DFT output files for the reinvestigated conformers, which were previously published in (M. Diamandas et al., <em>Chem. Sci., </em>14, <strong>2023</strong> and M. Diamandas et al., <em>Chem. Eur. J.</em>, 31, <strong>2025</strong>)</li> <li>GROMACS files and trajecotries for the MD and metaMD simulation of CP7 in DMSO. (Molecular_Dynamics_CP7_dynamics.zip)</li> </ul> <p><strong>Raw Bruker Spectra.</strong></p> <ul> <li>NMR spectra used for the investigation in Bruker format sorted by Cyclic Peptide (RAW_NMR_SPECTRA_Bruker.zip)</li> </ul> <p> </p> |
| title | Supplementary Dataset: (Hetero)aryl Scaffold-driven Dynamics: An Integrative Approach to Study the Conformational Landscape of Macrocycles |
| url | https://doi.org/10.5281/zenodo.19909873 |