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5. Free Energy Calculation through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

Free Energy Calculation through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

来源 :第十三届全国计算机化学学会会议 | 被引量 : 0次 | 上传用户：lostsoul8888

【摘 要】

：

In this work,the solvation free energies of the molecules in the 4th Statistical Assessment of the Modeling of Proteins and Ligands(SAMPL4)have been calculated.The sampling of phase space is carried o

【作 者】

：

Xiangyu Jia Meiting Wang Yihan Shao Gerhard Koenig Bernard R.Brooks John Z.H.Zhang and Ye Mei 

【机 构】

：

Center for Laser and Computational Biophysics,State Key Laboratory of Precision Spectroscopy and Dep

【出 处】

：

第十三届全国计算机化学学会会议

【发表日期】

：

2015年7期

【关键词】

：

Solvation SAMPL4 BAR TP NBB Standard Error Reweighting 

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　　In this work,the solvation free energies of the molecules in the 4th Statistical Assessment of the Modeling of Proteins and Ligands(SAMPL4)have been calculated.The sampling of phase space is carried out at molecular mechanical level and the associated free energy changes are estimated using Bennett Acceptance Ratio(BAR).

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