Localized and collective motions in HET-s(218-289) fibrils from combined NMR relaxation and MD simulation.
Related Articles Localized and collective motions in HET-s(218-289) fibrils from combined NMR relaxation and MD simulation.
Angew Chem Int Ed Engl. 2019 May 09;:
Authors: Smith AA, Ernst M, Riniker S, Meier BH
Abstract
Nuclear magnetic resonance (NMR) relaxation data and molecular dynamics (MD) simulations are combined to characterize the dynamics of the fungal prion HET-s(218-289) in its amyloid form. NMR data is analyzed with the dynamics detector method, which yields timescale-specific information. An analogous analysis is performed on MD trajectories. Because we can verify specific MD predictions as agreeing with the NMR data, we use MD for further interpretation of NMR results: we derive, for the different timescales, cross-correlation coefficients to quantify the correlation of the motion between different residues. Short timescales are the result of very local motions, while longer timescales are found for longer-range correlated motion. Similar trends on ns- and ?s-timescales suggest that ?s motion in fibrils is the result of motion correlated over many fibril layers.
PMID: 31070275 [PubMed - as supplied by publisher]
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