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Elastic Behaviors of Adsorbed Protein-like Chains
Ting-ting Sun,Hai-zhu Ma
Author NameAffiliationE-mail
Ting-ting Sun College of Information and Electronic Engineering, Zhejiang Gongshang University, Hangzhou 310018, China Tingtingsun@mail.zjgsu.edu.cn 
Hai-zhu Ma College of Information and Electronic Engineering, Zhejiang Gongshang University, Hangzhou 310018, China  
Abstract:
Elastic behaviors of protein-like chains are investigated by Pruned-Enriched-Rosenbluth method and modified orientation-dependent monomer-monomer interactions model. The protein-like chain is pulled away from the attractive surface slowly with elastic force acting on it. Strong adsorption interaction and no adsorption interaction are both considered. We calculate the characteristic ratio and shape factor of protein-like chains in the process of elongation. The conformation change of the protein-like chain is well depicted. The shape of chain changes from “rod” to “sphere” at the beginning of elongation. Then, the shape changes from “sphere” to “rod”. In the end, the shape becomes a “sphere” as the chain leaves away from the surface. In the meantime, we discuss average Helmoholtz free energy per bond, average energy per bond, average adsorbed energy per bond, average α-helical energy per bond, average β-sheet energy per bond and average contact energy per bond. On the other hand, elastic force is also studied. It is found that elastic force has a long plateau during the tensile elongation when there exists adsorption interaction. This result is consistent with SMFS experiment of general polymers. Energy contribution to elastic force and contact energy contribution to elastic force are both discussed. These investigations can provide some insights into the elastic behaviors of adsorbed protein chains.
Key words:  Elastic behavior, Adsorbed protein-like chain, Pruned-Enriched-Rosenbluth method, Orientation-dependent monomer-monomer interactions model
FundProject:
Elastic Behaviors of Adsorbed Protein-like Chains
孙婷婷*,马海珠
摘要:
基于三维格点的ODI模型,采用PERM方法研究了吸附在表面的类蛋白质分子的力学性质.首先计算了拉伸过程中,类蛋白质分子链的尺寸大小以及形状参数.发现类蛋白质链在拉伸过程中经历了从棒形到球形,再从球形到棒形;最终在链全部脱离表面作用时,又形成了球形结构.还计算了类蛋白质分子链的热力学性质,如每个键的平均自由能、平均相互作用能、平均吸附能、平均螺旋能、平均折叠能以及平均紧密接触对能.同时也讨论了拉伸过程中的弹性力,在表面对类蛋白质分子有吸附时,弹性力在拉伸过程中出现一个力的平台,这和SMFS实验得到的一般高分子拉伸的力学平台类似.弹性力对能量的贡献以及对紧密接触对能量的贡献的曲线中出现了力学平台,随后出现了极大值.
关键词:  力学性质,吸附类蛋白质分子,ODI模型,PERM方法
DOI:10.1088/1674-0068/23/01/11-17
分类号: