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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Ensemble Sensitivity to Chemical Modifications in Free and Bound Macrocyclic Peptides
Yisel Martínez-Noa1,2, Wen-Ting Chen1, Cheng-Yu Li1
1Department of Chemistry, University of Florida, P.O. Box 117200, Gainesville, Florida 32611-7200, United States.
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Macrocyclic peptides present a challenging regime for molecular modeling in which minimal chemical modifications can strongly reweight conformational ensembles while leaving binding function largely intact. The combination of topological constraint, residual flexibility, and noncanonical linkages complicates both conformational sampling and force-field parametrization, particularly when differences in binding arise from ensemble redistribution rather than distinct bound geometries.

