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Combining optimal control theory and molecular dynamics for protein folding
entropymodelmolecular-dynamicsmotionsmultidisciplinary-sciencespathwaysscience-and-technologysimulations
A new method to develop low-energy folding routes for proteins is presented. The novel aspect of the proposed approach is the synergistic use of optimal control theory with Molecular Dynamics (MD). In the first step of the method, optimal control theory is employed to compute the force field and the
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