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

被引：0
作者：
Wang, Zilu [1 ]
He, Xuehao [1 ]
机构：
[1] Tianjin Univ, Sch Chem Engn & Technol, Dept Polymer Sci & Engn, Tianjin 300072, Peoples R China
来源：
2009 3RD INTERNATIONAL CONFERENCE ON BIOINFORMATICS AND BIOMEDICAL ENGINEERING, VOLS 1-11 | 2009年
关键词：
component; PNIPAM; Iterative Boltzmann Inversion; temperature; SIMULATION;
D O I：
暂无
中图分类号：
R318 [生物医学工程];
学科分类号：
0831 ;
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.
引用
收藏
页码：177 / 180
页数：4
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