Conformational Ensembles from Experimental Data and Computer Simulations

Conformational Ensembles from Experimental Data and Computer Simulations

Poster Abstracts

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.

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