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Conformational Ensembles from Experimental Data
and Computer Simulations
Poster Abstracts
80
45-POS
Board 5
Conformational Variation in Computational Protein Design
Kristoffer E. Johansson
, Kresten Lindorff-Larsen, Jakob R. Winther.
University of Copenhagen, Copenhagen, Denmark.
Conformational dynamics are essential for the function of most enzymes. To realize the full
potential of computational protein design and engineering, the methods must be able to handle
conformational dynamics. We have investigated the significance of minor conformational
variations in a state-of-the-art computational design method. Surprisingly, the minor
conformational variations have a direct influence on the ability to produce soluble and stably
folded protein. Our results suggest that design methods are sensitive below the lengths scale of
thermal ensembles and thus that these can and should be considered in computational sampling
and optimization of amino acid sequences.