ASTRO-FOLD : First Principles Tertiary Structure Prediction
نویسندگان
چکیده
ASTRO-FOLD is an integrated methodology for the first principles structure prediction of proteins based on an overall deterministic global optimization framework coupled with mixed-integer optimization. The novel four-stage approach combines the classical and new views of protein folding, while using free energy calculations and integer linear optimization to predict the location of helical segments and the topology of beta-sheet structures and disulfide bridges, respectively. Detailed atomistic-level energy modeling and the deterministic global optimization method αBB, coupled with torsion angle dynamics and conformational space annealing, form the basis for the final tertiary structure prediction.
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