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langevin分子动力学    
相关语句
  langevin molecular dynamics
    A Gō-like model was applied to investigate the conformation distribution and the conformational transition of an all β-sheet protein in spherical cages of different sizes and surface hydrophobicity using Langevin molecular dynamics.
    采用非晶格模型和Langevin分子动力学方法研究了无限稀释溶液及不同尺度和不同表面亲/疏水性球形限制性空间内β模型蛋白的构象分布及其转换特性。
短句来源
  langevin molecular dynamics
    A Gō-like model was applied to investigate the conformation distribution and the conformational transition of an all β-sheet protein in spherical cages of different sizes and surface hydrophobicity using Langevin molecular dynamics.
    采用非晶格模型和Langevin分子动力学方法研究了无限稀释溶液及不同尺度和不同表面亲/疏水性球形限制性空间内β模型蛋白的构象分布及其转换特性。
短句来源
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  langevin molecular dynamics
The development of instability, heating, and melting of a two-layer crystal of dust particles in the sheath of a radio-frequency discharge has been studied by the method of Langevin molecular dynamics.
      
The effect of defects on the melting of a two-layer dust Wigner crystal in the electrode layer of a radio-frequency gas discharge is investigated by Langevin molecular dynamics.
      
Simulation of silicon clusters from "quantum" Langevin molecular dynamics
      
Our method is based on Langevin molecular dynamics and quantum mechanical interactions derived fromab initio pseudopotential calculations.
      
Langevin Molecular Dynamics Simulations have been performed in order to understand thin film formation by impact of energetic clusters.
      
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  langevin molecular dynamics
The development of instability, heating, and melting of a two-layer crystal of dust particles in the sheath of a radio-frequency discharge has been studied by the method of Langevin molecular dynamics.
      
The effect of defects on the melting of a two-layer dust Wigner crystal in the electrode layer of a radio-frequency gas discharge is investigated by Langevin molecular dynamics.
      
Simulation of silicon clusters from "quantum" Langevin molecular dynamics
      
Our method is based on Langevin molecular dynamics and quantum mechanical interactions derived fromab initio pseudopotential calculations.
      
Langevin Molecular Dynamics Simulations have been performed in order to understand thin film formation by impact of energetic clusters.
      
更多          


The conformational transitions of protein in a confined space were abstracted to represent the physical nature of the stabilization,destabilization,folding and unfolding of protein molecule in solution.A Gō-like model was applied to investigate the conformation distribution and the conformational transition of an all β-sheet protein in spherical cages of different sizes and surface hydrophobicity using Langevin molecular dynamics.It was found that a cage of moderate size and hydrophobicity significantly enhanced...

The conformational transitions of protein in a confined space were abstracted to represent the physical nature of the stabilization,destabilization,folding and unfolding of protein molecule in solution.A Gō-like model was applied to investigate the conformation distribution and the conformational transition of an all β-sheet protein in spherical cages of different sizes and surface hydrophobicity using Langevin molecular dynamics.It was found that a cage of moderate size and hydrophobicity significantly enhanced protein collapsed whereas a hydrophilic cage with appropriate size stabilized the collapsed conformation.The effect of the surface property on the structural changes of protein decreases in response to the increase in the cage size.The simulation agrees well as experimental results reported elsewhere and has a high potential in the study of protein folding/refolding and stabilization in solution.

将蛋白质的稳定和失活、折叠和去折叠等现象概括为蛋白质分子在溶液中的构象变化问题。采用非晶格模型和Langevin分子动力学方法研究了无限稀释溶液及不同尺度和不同表面亲/疏水性球形限制性空间内β模型蛋白的构象分布及其转换特性。模拟结果显示:尺寸适度的疏水性空间有利于蛋白质结构发生缩塌,而亲水性空间有利于缩塌态蛋白质结构的稳定,且表面亲/疏水性的影响作用随着空间半径的增大而减弱。计算结果与实验报道一致,为研究蛋白质分子在溶液中的折叠和稳定化提供了理论工具。

Langevin dynamics was applied to investigate the molecular assembly formed between an all β-sheet model protein and surfactants with different hydrophobicity and concentration.It was shown that surfactants with weak hydrophobicity (ε_ s≤0.20) formed a cage and thus enhanced the stability of the entrapped protein.While surfactants with strong hydrophobicity (ε_ s>0.20)formed a complex with the hydrophobic beads located in the interior region of the protein and led to the structural decomposition of the protein,i.e.,protein...

Langevin dynamics was applied to investigate the molecular assembly formed between an all β-sheet model protein and surfactants with different hydrophobicity and concentration.It was shown that surfactants with weak hydrophobicity (ε_ s≤0.20) formed a cage and thus enhanced the stability of the entrapped protein.While surfactants with strong hydrophobicity (ε_ s>0.20)formed a complex with the hydrophobic beads located in the interior region of the protein and led to the structural decomposition of the protein,i.e.,protein unfolding.The above coarse-grained simulation agreed well with experimental observations reported elsewhere.The molecular insight into the protein conformational transition,as established by the present simulation,can be used to guide the design and application of surfactant in bio-processing engineering.

采用Langevin分子动力学方法模拟β模型蛋白与表面活性剂在溶液中形成的各种组装结构,考察了表面活性剂疏水性强度与浓度对蛋白质分子构象的影响.结果显示:弱疏水性表面活性剂可以在蛋白质表面自组装形成限制性空间,使被包覆的蛋白质的立体结构更为稳定;强疏水性的表面活性剂则可以与蛋白质疏水核心区的疏水基团形成复合物,而使蛋白质的立体结构被破坏,即蛋白质发生去折叠.上述模拟可再现相关实验结果,其展现的蛋白质结构转换微观图景对于表面活性剂的分子设计及其应用于生物加工过程具有指导作用.

 
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