Lattice Monte Carlo simulation of coil-helix transition.
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.
Chen
Y T
YT
Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan, University, Shanghai 200433, China.
Ding
J
J