Mar 3, 2024 · Here, we present a novel analytical framework employing experimental nuclear magnetic resonance (NMR) relaxation measurements at atomic resolution combined with molecular dynamics (MD) simulation to characterize with a high level of detail the methyl side-chain dynamics in insoluble protein assemblies, using amyloid fibrils formed by the prion ...

Nov 23, 2023 · Here, the relationship between the aggregation of 4,7-Bis(thiophen-2-yl) benzothiadiazole (TBT) and the photocatalytic activity was systematically investigated by introducing and varying the position of methyl side chains on the two peripheral thiophene units.

Here, we present a novel analytical framework employing experimental nuclear magnetic resonance (NMR) relaxation measurements at atomic resolution combined with molecular dynamics (MD) simulation to characterize with a high level of detail the methyl side-chain dynamics in insoluble protein assemblies, using amyloid fibrils formed by the prion H...

Sep 1, 2021 · Amino-acid side-chain properties in proteins are key determinants of protein function. NMR spin relaxation of side chains is an important source of information about local protein dynamics and flexibility.

A simple analytical model is presented for the prediction of methyl-side chain dynamics in comparison with S(2) order parameters obtained by NMR relaxation spectroscopy. The model, which is an extension of the local contact model for backbone order parameter prediction, uses a static 3D protein stru …

Jan 25, 2003 · Because of chemical shift degeneracy in correlation spectra, detailed site-specific analyses of side chain dynamics have not been possible. Here, we present new experiments for the measurement of side chain dynamics in methyl-containing residues in unfolded protein states.

Alanine, Leucine, Valine, Isoleucine, Threonine and Methionine are the six natural amino acids containing methyl groups and labeling protocols have been developed for high yield production of deuterated proteins with 1 H- 13 C methyl labeled amino acids with minimum scrambling.

Jul 30, 2009 · Results: Using a dataset of 18 proteins, we trained a neural network for the prediction of methyl-bearing side-chain dynamics as described by the methyl side-chain generalized order parameters (S2) inferred from NMR data. The network uses 10 input parameters extracted from 3D structures.

Jun 1, 2023 · This tutorial provides a basic overview for how modern NMR spectroscopists can utilize methyl side chain probes to study their system of interest. The advantages and limitations of methyl side chain probes are discussed.

A simple analytical model is presented for the prediction of methyl-side chain dynamics in comparison with S2 order parameters obtained by NMR relaxation spectroscopy. The model, which is an extension of the local contact model for backbone order parameter prediction, uses a static 3D protein structure as input.