A Provable and Efficient Ensemble-Based Protein Design Algorithm to Optimize Stability and Binding Affinity Over Large Sequence Spaces.

Adegoke Ojewole
Adegoke Ojewole
Jonathan D. Jou
Jonathan D. Jou
Vance G. Fowler
Vance G. Fowler

JOURNAL OF COMPUTATIONAL BIOLOGY, pp. 726.0-739.0, 2018.

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Abstract:

Computational protein design (CPD) algorithms that compute binding affinity, Ka, search for sequences with an energetically favorable free energy of binding. Recent work shows that three principles improve the biological accuracy of CPD: ensemble-based design, continuous flexibility of backbone and side-chain conformations, and provable g...More

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