Publication: Protein folding using coarse-grained optimal control and molecular dynamics
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Abstract
Protein folding is formulated as a moving horizon optimal control problem. We present a novel method that combines coarse-grained optimal control and molecular dynamics to generate dynamical folding trajectories with full atomic details. The method is applied to a benchmark protein, Villin headpiece.
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IFAC
Subject
Chemical and biological engineering
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IFAC Proceedings Volumes (IFAC-PapersOnline)
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DOI
10.3182/20110828-6-IT-1002.02489