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Award ID contains: 1713695

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  1. ; ; ; ; ; (, Proteins: Structure, Function, and Bioinformatics)
    Abstract We describe the performance of MELD‐accelerated molecular dynamics (MELDxMD) in determining protein structures in the NMR‐data‐assisted category in CASP13. Seeded from web server predictions, MELDxMD was found best in the NMR category, over 17 targets, outperforming the next‐best groups by a factor of ~4 inz‐score. MELDxMD gives ensembles, not single structures; succeeds on a 326‐mer, near the current upper limit for NMR structures; and predicts structures that match experimental residual dipolar couplings even though the only NMR‐derived data used in the simulations was NOE‐based ambiguous atom–atom contacts and backbone dihedrals. MELD can use noisy and ambiguous experimental information to reduce the MD search space. We believe MELDxMD is a promising method for determining protein structures from NMR data. 
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  2. ; ; (, Journal of Chemical Theory and Computation)
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  3. ; ; (, Journal of Chemical Theory and Computation)
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  4. ; ; ; (, Journal of Chemical Theory and Computation)
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