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  5. An Efficient Strategy for the Calculation of Solvation Free Energies at QM/MM Level

An Efficient Strategy for the Calculation of Solvation Free Energies at QM/MM Level

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：bae2009
【摘 要】
：
The partition of solute molecules between immiscible solvents with significantly different polarities is of great importance.The polarization between the solute and solvent molecules plays an essentia
【作 者】
：
Meiting Wang Pengfei Li Xiangyu Jia Wei Liu Yihan Shao Bernard R.Brooks Ye Mei 
【机 构】
：
State Key Laboratory of Precision Spectroscopy,School of Physics and Materials Science,East China No
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年10期
【关键词】
：
partition coefficient solvation free energy QM correction 
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　　The partition of solute molecules between immiscible solvents with significantly different polarities is of great importance.The polarization between the solute and solvent molecules plays an essential role in determining the solubilities in different solvents,which makes the computational studies utilizing molecular mechani cs(MM)rather difficult.
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