【摘 要】
：
We introduce a molecular dynamics/quantum mechanics/continuum solvent model(MD/QM/CSM,Ye et al.in Chem.Phys.Lett.,2016,648: 170)1 to investigate the microscopic binding mechanisms of host-guest system
【机 构】
：
Computational Institute for Molecules and Materials,School of Chemical Engineering,Nanjing Universit
【出 处】
：
中国化学会第14 届全国计算(机)化学学术会议暨分子模拟国际论坛
论文部分内容阅读
We introduce a molecular dynamics/quantum mechanics/continuum solvent model(MD/QM/CSM,Ye et al.in Chem.Phys.Lett.,2016,648: 170)1 to investigate the microscopic binding mechanisms of host-guest systems.
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