Publication:
Protein folding using coarse-grained optimal control and molecular dynamics

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English

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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 Proceedings Volumes (IFAC-PapersOnline)

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IFAC

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Chemical and biological engineering

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