combining optimal control theory and molecular dynamics for protein folding结合最优控制理论和分子动力学,蛋白质折叠.pdfVIP

Combining Optimal Control Theory and Molecular Dynamics for Protein Folding 1 2¤ Yaman Arkun *, Mert Gur 1 Department of Chemical and Biological Engineering, Koc University, Istanbul, Turkey, 2 Center for Computational Biology and Bioinformatics, Koc University, Istanbul, Turkey Abstract 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