2021
DOI: 10.3390/ijms22031364
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Conformational Ensembles by NMR and MD Simulations in Model Heptapeptides with Select Tri-Peptide Motifs

Abstract: Both nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulations are routinely used in understanding the conformational space sampled by peptides in the solution state. To investigate the role of single-residue change in the ensemble of conformations sampled by a set of heptapeptides, AEVXEVG with X = L, F, A, or G, comprehensive NMR, and MD simulations were performed. The rationale for selecting the particular model peptides is based on the high variability in the occurrence of tri-peptide E*L be… Show more

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Cited by 4 publications
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“…Potential approaches for achieving detailed sequence-structure insights include borrowing methods from biophysics that allow probes to be installed in specific sites along a polymer chain that can then leverage, for example, nuclear magnetic resonance (NMR), , fluorescence methods, or electron paramagnetic resonance (EPR) , to probe distributions of distances in polymer chains (Figure a). Of these methods, 2D NMR is unique in that it can determine the structure of small proteins without the use of labels, but extension to longer molecules is made challenging by loss of resolution and increasingly convoluted spectra.…”
Section: Characterization Across Time and Spacementioning
confidence: 99%
“…Potential approaches for achieving detailed sequence-structure insights include borrowing methods from biophysics that allow probes to be installed in specific sites along a polymer chain that can then leverage, for example, nuclear magnetic resonance (NMR), , fluorescence methods, or electron paramagnetic resonance (EPR) , to probe distributions of distances in polymer chains (Figure a). Of these methods, 2D NMR is unique in that it can determine the structure of small proteins without the use of labels, but extension to longer molecules is made challenging by loss of resolution and increasingly convoluted spectra.…”
Section: Characterization Across Time and Spacementioning
confidence: 99%