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

An Efficient Strategy for the Calculations of 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：quan777

【摘 要】

：

　　Ideally,quantum mechanical/molecular mechanical methods are capable of providing reliable predictions of molecular properties in condensed phase.However,the

【作 者】

：

MeitingWang[1]PengfeiLi[1]XiangyuJia[1]WeiLiu[1]YihanShao[2]YeMei[3] 

【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年期

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论文部分内容阅读

　　Ideally,quantum mechanical/molecular mechanical methods are capable of providing reliable predictions of molecular properties in condensed phase.However,the applications of QM/MM methods in free energy calculations,which require extensive phase space sampling,are hindered by their formidably expensive cost.

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