Developing coarse-grained force fields for PNIPAM single chain from the atomistic model

摘要：

A coarse-grained (CG) model of Poly (N -isopropylacryl-amide) (PNIPAM, a kind of thermo-sensitive polymer with widely application) single chain at high temperature is developed from atomistic simulation using Iterative Boltzmann Inversion (IBI) method. The specified structural property of PNIPAM is well represented using this CG single chain model. But we find that this model cannot apply to lower temperature. We analyze the temperature effect on this CG model and some limitations of the IBI method. The results show the extensibility in wide temperature applicability of this model need to be improved.

关键词： component PNIPAM Iterative Boltzmann Inversion temperature

作者: Zilu Wang Xuehao He

作者单位: Department of Polymer Science and Engineering School of Chemical Engineering and Technology,Tianjin University 300072 Tianjin,China

会议类型: 国际会议

会议名称: The 3rd International Conference on Bioinformatics and Biomedical Engineering(iCBBE 2009)(第三届生物信息与生物医学工程国际会议)

会议地点: 北京

会议语种:英文

页码: 1-4

在线出版日期: 2009-06-11（万方平台首次上网日期，不代表论文的发表时间）