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Published on: March 1, 2022
Lattice Monte Carlo simulation of coil-helix transition
1Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan, University, Shanghai 200433, China.
Abstract:
An improved self-avoiding lattice model was put forward to study coil-helix transition via dynamic Monte Carlo simulation. Each residue occupies eight simple lattices. By introducing a virtual-imino group and a virtual-carbonyl group, the helical period is not necessarily to be an integer. The Gö-like restriction of hydrogen bonding interaction has also been partially released. The coil-helix transition was well reproduced and consistent with the Zimm-Bragg theory. Non-native hydrogen bonding interaction seems significant around transition temperature. In characterization of a statistically helical structure, a novel correlation function was put forward and verified.
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