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    Modulation of the Self-assembled Structure of Biomolecules: Coarse Grained Molecular Dynamics Simulation

    Baohua Ji*, Yonggang Huang

    Molecular & Cellular Biomechanics, Vol.3, No.3, pp. 109-120, 2006, DOI:10.3970/mcb.2006.003.109

    Abstract The mechanisms governing the self-assembled structure of biomolecules (single chain and bundle of chains) are studied with an AB copolymer model via the coarse grained molecular dynamics simulations. Non-local hydrophobic interaction is found to play a critical role in the pattern formation of the assembled structure of polymer chains. We show that the polymer structure could be controlled by adjusting the balance between local (short range) and non-local (long range) hydrophobic interaction which are influenced by various factors such as the sequences, chain length, stiffness, confinement, and the topology of polymers. In addition, the competition between the intrachain hydrophobic interaction… More >

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