In this method, we compared the effect on discriminating near-native structures of different scoring functions, energy minimization (EM) and molecule dynamics (MD).
比较了不同的能量打分函数、能量优化(EM)以及分子动力学(MD)模拟方法对区分近天然构象的作用。
The obtained ion spectra of NO molecule and atom oxygen are very useful experimental information for research of the NO2 photodissociation and NO molecule atom oxygen ionization dynamics.
所得到的NO分子与氧原子的离子谱及它们的离子信号对no2分子光解及NO分子与氧原子的电离动力学研究提供了有益的实验信息。
The detection of a highly vibrationally pump-dumped iodine wave packet dynamics in the ground X state is numerically demonstrated by using a model I2 molecule with two Morse potential surfaces.
在数值计算中，采用I2的一个二势能面系统，得到了监测基电子态高振动激发波包的吸收光谱。
The detection of a highly vibrationally pump-dumped iodine wave packet dynamics in the ground X state is numerically demonstrated by using a model I2 molecule with two Morse potential surfaces.
在数值计算中，采用I2的一个二势能面系统，得到了监测基电子态高振动激发波包的吸收光谱。
应用推荐