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国家自然科学基金(20904047)

作品数:12 被引量:10H指数:2
相关作者:马海珠孙婷婷金璐师蔡红红何志兴更多>>
相关机构:浙江工商大学中国计量学院更多>>
发文基金:国家自然科学基金浙江省自然科学基金浙江省“钱江人才计划”更多>>
相关领域:理学金属学及工艺自动化与计算机技术化学工程更多>>

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12 条 记 录,以下是 1-10
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具有极性大侧基乙烯基聚合物的分子尺寸和均方二极矩被引量:4
2012年
基于旋转异构态模型和生成矩阵代数方法,重新推导了大侧基聚合物均方回转半径和均方二极矩等基础量公式,应用于对聚乙烯咔唑(PVK)、聚对氯苯乙烯(PPCS)、聚乙烯砒啶(P2VP)和聚乙烯砒咯烷酮(PVP)链构象-构型依赖性质的研究.计算得到其无规链的均方二极矩特征比分别为0.55、0.57、0.48和0.37,均方回转半径特征比分别为2.07、1.74、1.11和1.52,全同链温度系数在?6.1×10?3~2.1×10?3K?1之间,范围比间同和无规链大.比较各特征比变化曲线规律,发现PPCS、PVP和P2VP的基础量分别受聚合物聚合度、规整程度和构象能的影响相对比较明显,而大侧基使PVK的均方二极矩和均方回转半径特征差异显著;对照改进的计算结果表明,在计算均方二极矩和回转半径时考虑极性侧基的方向和尺寸是十分重要的,在聚合物极性和柔性分析中不能忽略极性大侧基的影响.
马海珠蔡红红金璐师
关键词:聚乙烯咔唑均方回转半径
侧基差异对聚乙烯基衍生物特性黏数和极性的影响被引量:1
2014年
基于改进的构象-构型统计方法,推导了计算均方电偶极矩和均方回转半径的通用公式,应用于研究侧基的结构和极性对聚乙烯醇(PVA),聚乙烯基甲基醚(PVME)和聚醋酸乙烯酯(PVAc)等链物理性质的影响.计算得到其全同链均方电偶极矩特征比分别为2.51、2.15和1.39,间同链温度系数差异达到5.68×10-3K-1,并且均方电偶极矩与侧基极性的方向和链构型、均方回转半径与侧基尺寸和柔性有明显相关性.通过比较特征比对构象能的微分值,发现PVA、PVAc和PVME侧基的相互作用能对特征比的影响比聚乙烯吡硌烷酮的影响更大,如PVME微分值可达到-81.2×10-2mol/J.通过对照特性黏数,观察到聚丙烯酸甲酯的值比PVAc的值更为多变.
马海珠徐丽海吕振宇毕建敏莫少英
关键词:聚醋酸乙烯酯温度系数特性黏数
全α蛋白质体系能量转变的分子动力学模拟被引量:3
2014年
采用简化的NHP模型并考虑蛋白质链的二级结构信息,对全α型蛋白质链进行构建.利用分子动力学模拟研究全α蛋白质体系势能的变化情况,得出键伸缩和弯曲能量随蛋白质的链长线性增加;单键的伸缩能和弯曲能随着温度的升高而线性增加,且伸缩能比弯曲能随温度的增加更为明显的结论.键扭转能随二级结构α螺旋数目的增加而线性降低,随温度的上升,扭转能变化呈现先增加后减少的趋势.非键能的大小随疏水残基在蛋白质组分中的比例增加而降低,但线性关系不明显.键扭转能和非键能都存在转变温度.蛋白质链的结构是由多种势能协同作用的结果,键能和非键能的相互竞争以及组成蛋白质链的氨基酸亲疏水性和二级结构组分都会影响蛋白质体系的能量,这些结果对深入理解蛋白质的结构提供理论依据.
姜舟婷孙婷婷王亚楠陈昱东何志兴徐鹏
关键词:分子动力学模拟
A STUDY ON THE STRUCTURAL TRANSITION OF A SINGLE POLYMER CHAIN BY PARALLEL TEMPERING MOLECULAR DYNAMICS SIMULATION被引量:1
2012年
The structural transition of a single polymer chain with chain length of 100,200 and 300 beads was investigated by parallel tempering MD simulation.Our simulation results can capture the structural change from random coil to orientationally ordered structure with decreasing temperature.The clear transition was observed on the curves of radius of gyration and global orientational order parameter P as the function of temperature,which demonstrated structural formation of a single polymer chain.The linear relationships between three components of square radius of gyration R_(gx)~2,R_(gx)~2,R_(gz)~2 and global orientational order P can be obtained under the structurally transformational process.The slope of the linear relationship between x(or y-axis) component R_(gx)~2(or R_(gy)~2) and P is negative,while that of RL as the function of P is positive.The absolute value of slope is proportional to the chain length.Once the single polymer chain takes the random coil or ordered configuration,the linear relationship is invalid.The conformational change was also analyzed on microscopic scale.The polymer chain can be treated as the construction of rigid stems connecting by flexible loops.The deviation from exponentially decreased behavior of stem length distribution becomes prominent,indicating a stiffening of the chain arises leading to more and more segments ending up in the trans state with decreasing temperature.The stem length N_(tr) is about 21 bonds indicating the polymer chain is ordered with the specific fold length.So,the simulation results,which show the prototype of a liquid-crystalline polymer chain,are helpful to understand the crystallization process of crystalline polymers.
Zhou-ting JiangPeng XuTing-ting Sun
聚卤乙烯单体性质及构型对链柔性和极性的影响被引量:2
2011年
基于旋转异构态模型和生成矩阵统计方法,推导了极性取代基高分子链均方回转半径和均方偶极矩改进的计算公式,应用于研究聚卤乙烯链构象和构型依赖的性质,包括均方回转半径和偶极矩特征比与构象能、链规整程度和温度的关系.发现构型规整的聚卤乙烯链特征比、温度系数和构象能依赖性质均呈现较大的差异,尤其是间同和全同构型链.如聚卤乙烯间同链偶极矩特征比随主要相互作用Eη变化比例在-0.62~0.05(J/mol)-1之间.相反,构型不规整的聚卤乙烯链的无扰尺寸则比较接近.聚氟乙烯、聚氯乙烯和聚溴乙烯无规链均方偶极矩特征比分别为0.80、0.69和0.59,均方偶极矩温度系数为-0.07×10-3~-0.53×10-3 K-1,与实验结果符合.研究结果表明聚卤乙烯单体性质和构型对其链柔性和链极性的影响是显著的.
马海珠孙婷婷
关键词:侧基构象能构型回转半径偶极矩
Effect of channel-protein of a protein-like chain interaction on translocation through a finite channel
2012年
We study the translocation of a protein-like chain through a finite cylindrical channel using the pruned-enriched Rosenbluth method (PERM) and the modified orientation-dependent monomer-monomer interaction (ODI) model. Attractive channels (εcp = -2.0, -1.0, -0.5), repulsive chanaels (εcp: 0.5, 1.0, 2.0), and a neutral channel (εcp =- 0) are discussed. The results of the chain dimension and the energy show that Z0 : 1.0 is an important case to distinguish the types of the channels. For the strong attractive channel, more contacts form during the process of translocation. It is also found that an external force is needed to drive the chain outside of the channel with the strong attraction. While for the neutral, the repulsive, and the weak attractive channels, the translocation is spontaneous.
关键词:TRANSLOCATION
TRANSLOCATION OF A PROTEIN-LIKE CHAIN THROUGH AN INTERACTING CHANNEL被引量:1
2011年
The effect of channel-protein interaction on the translocation of a protein-like chain through a finite channel under certain electric field was studied by using dynamical Monte Carlo simulations. The interior behavior of chain conformation under different interactions was investigated, such as the number of monomers outside of channel nout, monomers inside of channel nm, mean-square radius of gyration 〈 S2 〉 and the average energy 〈U〉. It shows that with strong attractive interaction, the translocation is more difficult than moderate interaction. At the same time, the dependence of translocation time with different interactions shows that moderate repulsive interaction (εcp = 0.5) accelerates the translocation. Although the waiting time for successful translocation of εep = 1.0 is the longest, the average translocation time is not very large. It is far smaller than that of εep = -1.0. The probability distributions of translocation time p(t') and the probability distributions of three duration times p(t1'), p(t2') and p(t3') were all discussed. Log-normal distributions are found. All these findings will strengthen the understanding of protein translocation.
孙婷婷
关键词:TRANSLOCATION
聚有机硅结构和规整性对链柔性和极性的影响
2013年
基于旋转异构态模型的构象构型统计方法,考虑侧基的结构,导出有机硅聚合物基础量统一计算公式,得到Poly(silastyrene)(PSS)、Polysilapropylene(PSP)、Poly(methylphenylsiloxane)(PMPS)、Poly(dimethylsilmethylene)(PDMSM)和Poly(dimethylsilylene)(PDMS)无规链的均方回转半径特征比分别为1.45、0.63、0.97、0.69和1.99,均方二极矩特征比为2.49、0.99、0.61、0.48和0.27.发现PSS和PMPS的特征比随链长、链规整程度、构象能和温度等均呈现较大的变化,而侧基、构象能和温度对PSP、PDMSM基础量影响则不大,分析极性大侧基对有机硅聚合物链柔性和极性的影响十分重要.
马海珠林敏陈禹宏刘倩江谦
关键词:侧基均方回转半径
聚丙烯酸烷基酯侧基差异对链构象性质的影响被引量:2
2010年
针对聚丙烯酸烷基酯侧基形状、极性的不同,基于高分子链的构象-构型统计理论和生成矩阵方法,推出均方电偶极矩和均方回转半径的改进公式,应用于聚丙烯酸甲酯(PMA)链和聚甲基丙烯酸乙酯(PEMA)链等的链构象依赖性质的研究.得到无规PMA4(4态PMA)和PEMA的偶极矩特征比分别为0.63和0.66,温度系数为-0.66×10-3 K-1和1.72×10-3 K-1,无规PMA和PEMA的均方回转半径的特征比分别为1.73和1.43,温度系数为-1.05×10-3 K-1和-1.28×10-3 K-1,均与实验结果符合.而且考虑链规整程度的不同和酯类基团方向等的改变,PMA和PEMA的特征比也呈现较大的差异,尤其对间同构型链PMA4短链,偶极矩及其温度系数均伴有极大值的出现,这些结果表明聚丙烯酸烷基酯侧基对其链构象性质的影响不能忽略.
马海珠孙婷婷
关键词:聚丙烯酸甲酯侧基均方回转半径
Elastic Behaviors of Adsorbed Protein-like Chains
2010年
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.
孙婷婷马海珠
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