Molecular dynamics simulation study on behaviors of liquid 1,2-dichloroethane under external electric fields

ＩＮＴＲＯＤＵＣＴＩＯＮＭｏｌｅｃｕｌａｒｄｙｎａｍｉｃｓ (ＭＤ)ｓｉｍｕｌａｔｉｏｎｗａｓｆｏｕｎｄｔｏｂｅａｎｉｍｐｏｒｔａｎｔｍｅｔｈｏｄｏｌｏｇｙｆｏｒｓｔｕｄｙｏｆｃｏｎｄｅｎｓｅｄｍａｔｔｅｒ (Ｔｓｕｚｕｋｉｅｔａｌ.,1 996) .Ｋｉｓｅｌｅｖａｎ     

外电场作用下柔性模型水的分子动力学模拟

1 Introduction Water is the most common liquid in nature and it isalso i mportant in numerous chemical and biologicalprogresses . With the availability of computers , MonteCarlo (MC) and molecular dynamics (MD) si mulationshave beenintroduced and efforts have been devoted toexamining the microscopic structure and dynamicproperties of liquid water utilizing computer si mula-tions[1-8].It is known that liquid water is totally con-nected by random tetrahedral hydrogen-bonds net- work[1 ,2]. Ho…     

基于ADVISOR电动汽车的开发和仿真

基于电动汽车仿真软件ADVISOR,开发了双电机分散驱动轮式电动汽车ELVEC.ELVEC由车身、电动机、能量管理和能量存储(电池组)等模块组成.进行了ELVEC电动汽车的加速性能、爬坡能力、行驶车速和燃料经济性的分析.结果表明,该车具有良好的动力学性能和燃料经济性,适合在低速、频繁启动的市区内行驶.同时,对电动机特性和能量存储(电池组)及能量管理特性进行了仿真分析,得出ELVEC电动汽车的电动机、电池和驱动系统等均具有较高的效率,能源管理系统和模糊逻辑控制在能量的分配、管理上十分有效.     

Molecular dynamics simulation of the interactions between EHD1 EH domain and multiple peptides

Objective: To provide essential information for peptide inhibitor design, the interactions of Eps15 homology domain of Eps15 homology domain-containing protein 1 (EHD1 EH domain) with three peptides containing NPF (asparagine-proline-phenylalanine), DPF (aspartic acid-proline-phenylalanine), and GPF (glycine-proline-phenylalanine) motifs were deciphered at the atomic level. The binding affinities and the underlying structure basis were investigated. Methods: Molecular dynamics (MD) simulations were performed on EHD1 EH domain/peptide complexes for 60 ns using the GROMACS package. The binding free energies were calculated and decomposed by molecular mechanics/generalized Born surface area (MM/GBSA) method using the AMBER package. The alanine scanning was performed to evaluate the binding hot spot residues using FoldX software. Results: The different binding affinities for the three peptides were affected dominantly by van der Waals interactions. Intermolecular hydrogen bonds provide the structural basis of contributions of van der Waals interactions of the flanking residues to the binding. Conclusions: van der Waals interactions should be the main consideration when we design peptide inhibitors of EHD1 EH domain with high affinities. The ability to form intermolecular hydrogen bonds with protein residues can be used as the factor for choosing the flanking residues.     

激光加电场诱变改良姚安三角大香糯水稻研究

我们采用激光加电场诱变的方法对云南省姚安县的地方水稻品种三角大香糯进行改良,其目的是要降低植株高度,缩短生育期,提高产量并保持品种的良好特性。经过连续五年的试验、探索和研究其样品在试验地及原产地都出现了正向变异的较好宏观表现。同时结合田间实验对激光加电场诱变水稻的作用机理进行了分析研究。