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Computing Free Energy of States and Potential of Mean Force at High Levels from Low Level Simulation
[会议论文] 作者：Pengfei Li,Meiting Wang,Xiangyu Jia,Ye Mei,
来源：第十五届全国化学动力学会议 年份：2017
Free energy calculations at high levels such as QM(ai)/MM level are very expensive,due that extensive phase space sampling is always indispensable before th...
[会议论文] 作者：Pengfei Li,Meiting Wang,Xiangyu Jia,Ye Mei,
来源：第十三届全国量子化学会议 年份：2017
In the past few decades,much effort has been devoted to estimate accurate protein-ligand binding affinity,which is a central challenge in structure-based dr...
[会议论文] 作者：Pengfei Li,Xiangyu Jia,Meiting Wang,Ye Mei,
来源：第十三届全国量子化学会议 年份：2017
In the past few decades,much effort has been devoted to estimate accurate protein-ligand binding affinity,which is a central challenge in structure-based drug design....
[会议论文] 作者：Meiting Wang,Pengfei Li,Xiangyu Jia,Wei Liu,Yihan Shao,Ye Mei,
来源：第十三届全国量子化学会议 年份：2017
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 energ...
[会议论文] 作者：Xiangyu Jia,Meiting Wang,Yihan Shao,Gerhard Konig,Bernard R.Brooks,John Z.H.Zhang,Ye Mei,
来源：第17次上海市结构生物学合作网络会议 年份：2016
Calculations of the free energy difference between two states at quantum mechanical(QM)level directly are generally prohibitively expensive,because some int...
[会议论文] 作者：Xiangyu Jia,Meiting Wang,Yihan Shao,Gerhard Koenig,Bernard R.Brooks,John Z.H.Zhang,and Ye Mei,
来源：第十三届全国计算机化学学会会议 年份：2015
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...
[会议论文] 作者：Meiting Wang,Pengfei Li,Xiangyu Jia,Wei Liu,Yihan Shao,Bernard R.Brooks,Ye Mei,
来源：第十三届全国量子化学会议 年份：2017
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...
Accelerating the Computation of Free Energy Profile at ab initio Levels via a Reference-Potential Ap
[会议论文] 作者：Pengfei Li,Xiangyu Jia,Fengjiao Liu,Xiaoliang Pan,Meiting Wang,Wei Liu,Yihan Shao,Ye Mei,
来源：2019中国化学会第十五届全国计算(机)化学学术会议 年份：2019
Free energy calculations at an ab initio QM/MM level are a daunting challenge,due that extensive phase space sampling is always indispensable before convergence can be reached and for most cases many...
Structural insights into VirB-DNA complexes reveal mechanism of transcriptional activation of virule
[会议论文] 作者：Xiaopan Gao,Tingting Zou,Zhixia Mou,Bo Qin,Jian Yang,Sandro Waltersperger,Meiting Wang,Sheng Cui,Qi Jin,
来源：第十三次中国生物物理学术大会 年份：2013
...
Structural insights into VirB-DNA complexes reveal mechanism of transcriptional activation of virule
[会议论文] 作者：Xiaopan Gao,Tingting Zou,Zhixia Mou,Bo Qin,Jian Yang,Sandro Waltersperger,Meiting Wang,Sheng Cui,Qi Jin,
来源：第十三次中国生物物理学术大会 年份：2013
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