同源模建;分子对接;拉伸分子动力学;抑制剂;选择性。
Homology modeling; molecular docking; Steered molecular dynamics; Inhibitor; Selectivity.
采用分子动力学方法,模拟了(10,10)碳、氮化硼纳米管及纳米豆荚的轴向拉伸与压缩。
By using molecular dynamics(MD) method, the axial tension and compression of the (10,10) carbon, BN nanotubes and nanopeapods were simulated.
利用分子动力学方法研究了双晶铜在单向拉伸载荷作用下弹性性能的应变率效应和尺寸效应。
Molecular dynamic simulations were used to investigate the effect of strain rate and size on the mechanical properties of nano-bi-crystal Cu under uniaxial tension.
采用分子动力学方法模拟了铝单晶、双晶及其含氢模型在拉伸条件下的力学特性。
The MD (Molecular dynamics) method is used to investigate the he (Hydrogen Embrittlement) fracture of single-crystal and twin-crystal aluminum under tension.
对单晶镍纳米丝、纳米薄膜零温准静态拉伸破坏过程进行了分子动力学模拟。
With Embedded Atom Method, the surface effects of monocrystalline nickel wire and nickel film under uniaxial tension are studied by Molecular Dynamics.
对单晶镍纳米丝、纳米薄膜零温准静态拉伸破坏过程进行了分子动力学模拟。
With Embedded Atom Method, the surface effects of monocrystalline nickel wire and nickel film under uniaxial tension are studied by Molecular Dynamics.
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