Article
Communication: The electrostatic polarization is essential to differentiate the helical propensity in polyalanine mutants.
The Journal of chemical physics - 7 May 2011
Wei Caiyi, Tung Dickson, Yip Yew Mun, Mei Ye, Zhang Dawei
Abstract excerpt
The folding processes of three polyalanine peptides with composition of Ac-(AAXAA)(2)-GY-NH(2) (where X is chosen to be Q, K, and D) are studied by molecular dynamics simulation in solvent of 40% trifluoroethanol using both polarized and unpolarized force fields. The simulations reveal the critical role of polarization effect for quantitative description of helix formation. When polarized force field is used,...
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