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Analysis and Simulation of Molecular Dynamics of Lysozyme in Water Cluster System 被引量：3

Analysis and Simulation of Molecular Dynamics of Lysozyme in Water Cluster System
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摘要 The influence of water on protein conformation was investigated by simulating the molecular dynamics of a model protein lysozyme in different water systems.The lysozyme-water system with TIP3P water model and lysozyme-water cluster system with six-ring water model were evaluated.In addition,the radial distribution function of solvent around lysozyme was calculated.It is found that the distribution of water molecules around lysozyme is similar to that of water clusters.The analyses of dihedral angles and disulfide bonds of lysozyme show that the conformation of lysozyme is severely damaged in the lysozyme-water cluster system compared with that in the lysozyme-water system.This difference can be attributed to the formation of larger number of intermolecular hydrogen bonds between lysozyme and water cluster.It is in agreement with the analysis that water clusters can change the degree of denaturation in the process of heat denaturation of lysozyme. The influence of water on protein conformation was investigated by simulating the molecular dynamics of a model protein lysozyme in different water systems. The lysozyme-water system with TIP3P water model and lysozyme-water cluster system with six-ring water model were evaluated. In addition, the radial distribution function of solvent around lysozyme was calculated. It is found that the distribution of water molecules around lysozyme is similar to that of water clusters. The analyses of dihedral angles and disulfide bonds of lysozyme show that the conformation of lysozyme is severely damaged in the lysozyme-water cluster system compared with that in the lysozyme-water system. This difference can be attributed to the formation of larger number of intermolecular hydrogen bonds between lysozyme and water cluster. It is in agreement with the analysis that water clusters can change the degree of denaturation in the process of heat denaturation of lysozyme.
作者 NA Ping CHEN Baihua WANG Yunfen WANG ding LI Yanni 那平;陈柏桦;王运芬;王静;李艳妮(School of Chemical Engineering and Technology,Tianjin University,Tianjin 300072,China)
机构地区 School of Chemical Engineering and Technology
出处 《Transactions of Tianjin University》 EI CAS 2012年第1期1-7,共7页 天津大学学报（英文版）
基金 Supported by National Natural Science Foundation of China (No. 20676094)
关键词 molecular dynamics root mean square deviation LYSOZYME water cluster hydrogen bond 分子动力学模拟 分子团簇 溶菌酶 水系统 蛋白质构象 径向分布函数 集群系统 变性过程
分类号 Q55 [生物学—生物化学]
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参考文献29

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同被引文献64

  • 1赵巧辉,刘孟洲.实验动物采血方法[J].上海畜牧兽医通讯,2006(4):51-53. 被引量：13
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  • 3门玉洁,胡洪营.芦苇化感物质EMA对铜绿微囊藻生长及藻毒素产生和释放的影响[J].环境科学,2007,28(9):2058-2062. 被引量：29
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Transactions of Tianjin University
2012年 第1期

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