通过单体作用控制生物高聚物中的纽结
详细信息 查看官网全文
- 英文论文题名：Controlling knots in biopolymers by intra-chain interactions
- 论文作者：代亮 ; Patrick S.Doyle
- 英文论文作者：Liang Dai ; Patrick S.Doyle ; BioSystems and Micromechanics IRG ; Singapore-MIT Alliance for Research and Technology Centre ; Department of Chemical Engineering ; Massachusetts Institute of Technology (MIT)
- 年：2016
- 作者机构：新加坡与麻省理工学院联合研究中心;麻省理工学院化工系;
- 论文关键词：高分子纽结 ; 分子模拟 ; 自由能计算
- 会议召开时间：2016-08-25
- 会议录名称：中国化学会2016年软物质理论计算与模拟会议论文摘要集
- 语种：中文
- 分类号：O631
- 学会代码：ZGHY
- 会议名称：中国化学会2016年软物质理论计算与模拟会议
- 会议地点：中国天津
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：2
- 文件大小：129k
- 原文格式：D
- 会议级别：全国
摘要
纽结(knot)在我们日常生活中以及聚合物中都很常见。在前期的研究中,我们推导并计算模拟了纽结形成的自由能与纽结大小的关系,从而得到了随机形成纽结的概率与纽结大小【1】。在这项工作中,我们研究了如何通过高分子链内部的单体相互作用来人为控制纽结概率与纽结大小。我们观察到一个反常现象。当单体相互作用的力程范围较大时,单体间相互排斥力使得纽结紧缩变小。我们对这个现象也给出了理论解释。通过考虑真实的参数,我们预测这个现象在DNA长链与肽链(蛋白质)中可以发生。我们的全原子模拟也证实肽链中的静电排斥力在低盐浓度下,会使得纽结紧缩。
Knots occur frequently in our daily life and also in long polymers.In this study,we show how to rationally control knots in a polymer by tuning the range and strength of intra-chain interactions.Our simulations show that intra-chain repulsions(or attractions) surprisingly lead to shrinking(or swelling) of knots if the interaction range is larger than a certain value.A theoretical explanation is given.We use this knowledge to weakly trap a knot in a tight conformation and investigate the escaping and re-trapping kinetics during diffusion along the chain.For charged biopolymers,e.g.single-stranded DNA and peptide chains,the electrostatic-induced knot tightening and trapping predicted by our study can occur under normal experimental conditions.
Knots occur frequently in our daily life and also in long polymers.In this study,we show how to rationally control knots in a polymer by tuning the range and strength of intra-chain interactions.Our simulations show that intra-chain repulsions(or attractions) surprisingly lead to shrinking(or swelling) of knots if the interaction range is larger than a certain value.A theoretical explanation is given.We use this knowledge to weakly trap a knot in a tight conformation and investigate the escaping and re-trapping kinetics during diffusion along the chain.For charged biopolymers,e.g.single-stranded DNA and peptide chains,the electrostatic-induced knot tightening and trapping predicted by our study can occur under normal experimental conditions.
引文
[1]Dai,L;Renner,C.B.;Doyle,P.S.Macromolecules,47,6135-6140(2014)
[2]Dai,L;Renner,C.B.;Doyle,P.S.PRL,114,037801(2015)
[3]Dai,L;Doyle,P.S.PNAS,under review(2016)
[2]Dai,L;Renner,C.B.;Doyle,P.S.PRL,114,037801(2015)
[3]Dai,L;Doyle,P.S.PNAS,under review(2016)