Supplementary Dataset: (Hetero)aryl Scaffold-driven Dynamics: An Integrative Approach to Study the Conformational Landscape of Macrocycles

Addtional data and raw research data for the manuscript titled "(Hetero)aryl Scaffold-driven Dynamics: An Integrative Approach to Study the Conformational Landscape of Macrocycles" Computational Data: CREST enhanced sampling output files for each cyclic peptide (CREST_Enhanced_Sampling.zip) CENSO refinement log-files and refined ensemble files for each cyclic peptide (CENSO_Refinement_Logs.zip) Geometires and DFT output files for the DFT Benchmark study (DFT_Benchmark.zip) DFT output files for the NMR calculations for each cyclic peptide, which were then used for the conformational deconvolution (DFT_CyclicPeptides_NMR.zip) 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) DFT output files for the reinvestigated conformers, which were previously published in (M. Diamandas et al., Chem. Sci., 14, 2023 and M. Diamandas et al., Chem. Eur. J., 31, 2025) GROMACS files and trajecotries for the MD and metaMD simulation of CP7 in DMSO. (Molecular_Dynamics_CP7_dynamics.zip) Raw Bruker Spectra. NMR spectra used for the investigation in Bruker format sorted by Cyclic Peptide (RAW_NMR_SPECTRA_Bruker.zip)