通过分子动力学模拟，得到了处于空态的马达头部的合理结构。
With the aid of molecular dynamics simulations, we obtained the proper structure of kinesin's nucleotide-free leading head.
总结了通过分子动力学模拟方法求得导热系数的物理模型和基本算法。
The physical models and fundamental algorithms of MD simulations appropriate for thermal conductivity computations are summarized.
本文还通过分子动力学模拟考察了第i类杂化膜与第ii类杂化膜扩散性质的差别。
The differences of diffusion properties between class I and class II hybrid membranes were also investigated by molecular dynamics simulation.
首先通过分子动力学(MD)模拟考察了COMPASS力场对HMX的适用性。
In this paper molecular dynamics (MD) simulation was applied to validate COMPASS force field for HMX.
首先通过分子动力学(MD)模拟考察了COMPASS力场对HMX的适用性。
In this paper molecular dynamics (MD) simulation was applied to validate COMPASS force field for HMX.
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