In this study, the chiral selectivity of arginase was investigated by means of molecular dynamics and molecular docking. 本文运用分子对接和分子动力学(MD)模拟的方法,对精氨酸酶进行手性选择性研究。
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)(MD)模拟考察了COMPASS力场对HMX的适用性。
In this paper, molecular dynamics simulation is carried on the nanometer grinding of monocrystalline silicon. 对单晶Si的压痕过程进行了分子动力学(MD)模拟。
The possible binding mode between EGFR and a4-anilinoqunazoline inhibitor was predicted by using molecular dynamics and MM / PBSA. 采用分子动力学(MD)和MM/PBSA相结合的方法预测了表皮生长因子受体和4-苯胺喹啉类抑制剂的相互作用模式。
Theoretical Studies on Molecular Dynamics(MD) Simulation and Reaction Mechanism for Several Proteins 蛋白质的分子动力学(MD)模拟和催化机理的理论研究