Integrating Molecular Dynamics and smFRET Data of Enzymes

Comparison of computational and experimental distance (top) and efficiency (bottom) distributions for cAlb protein. Left panels show the independently estimated distance distribution from MD (top) and FRET efficiency distribution from experiment (bottom) A representative conformation associated with the peak of the distribution is also shown. The inset panel shows the binned donor and acceptor counts. Right panels show the comparison between experimental and computational data in both distance (top) and efficiency (bottom) spaces. Red dotted lines represent experimentally guided resampled MD data.

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