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The orientational orders of poly(β-phenethyl l-aspartate) in two opposite α-helical form: a molecular dynamic simulation

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Abstract

For a poly(β-phenethyl l-aspartate) (PPLA) segment with 30 structural units, molecular dynamics (MD) simulation was carried out. The α-helical backbone of PPLA molecules undergoes torsional motion in the molecular dynamics equilibrium state. However, on the average, the backbone adheres to α-helical forms in the Amber force field. The geometrical structure of PPLA is slightly relaxed in the MD equilibrium state and has a potential about 4800 kJ/mol higher than that in the minimized energy structure. The quadrupolar splittings observed by the deuterium nuclear magnetic resonance technique in the lyotropic liquid-crystalline state have been reasonably reproduced by the simulation calculations. The large difference of observed ratio Δν CD/Δν N between the right- and left-handed PPLA has been explained by the geometrical architecture and verified by the simulation calculations.

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Acknowledgments

This work was sponsored by the financial supports from the National Basic Research Program of China (973 Program, No. 2012CB821500), the National Natural Science Foundation of China (No. 21404050), Jiangsu Province for supporting this project under the innovation/entrepreneurship program (Surencaiban[2015]26), the Postdoctoral Science Foundation of China (No. 2015M580394), the Research Foundation of Jiangsu University (No. 14JDG059), and the Jiangsu Planned Projects for Postdoctoral Research Funds (No. 1402019A).

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Authors and Affiliations

  1. School of Materials Science and Engineering, Jiangsu University, Zhenjiang, 212013, China

    Tongfan Hao, Zhiping Zhou, Yijing Nie & Songjun Li

  2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China

    Hong Liu

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  1. Tongfan Hao
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  2. Zhiping Zhou
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  3. Yijing Nie
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  4. Songjun Li
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  5. Hong Liu
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Correspondence to Zhiping Zhou.

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Hao, T., Zhou, Z., Nie, Y. et al. The orientational orders of poly(β-phenethyl l-aspartate) in two opposite α-helical form: a molecular dynamic simulation. Monatsh Chem 148, 1251–1258 (2017). https://doi.org/10.1007/s00706-016-1828-1

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