检索结果-南通市图书馆

检索条件"主题词=biasing potential"

共 1 条记录，以下是1-10 订阅

全选清除本页清除全部题录导出标记到"检索档案"

详细简洁

排序：

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

Free Energy Calculation through Energy Reweighting from Mole...

引用

中国化学会第30届学术年会-第十九分会：化学中的量子与经典动力学

作者： Xiangyu Jia Meiting Wang Yihan Shao Gerhard Konig Bernard R.Brooks John Z.H.Zhang Ye Mei Center for Laser and Computational Biophysics State Key Laboratory of Precision Spectroscopy and Department of Physics and Institute of Theoretical and Computational ScienceEast China Normal University NYU-ECNU Center for Computational Chemistry at NYU Shanghai

Calculations of the free energy difference between two states at quantum mechanical(QM) level directly are generally prohibitively expensive, because some intermediates states are usually required in order to increase the overlap in phase space between two adjacent states. Fortunately, free energy is a state function, of which the difference is path-independent. Therefore, in a more practical way the intermediate states can be described by molecular mechanics(MM). The free energy difference between two adjacent states can be estimated using the Bennett Acceptance Ratio(BAR), which has been shown to give the minimum variance with fixed number of samples. To further reduce the computational expense by refraining from sampling at QM level for the end states, Boresch proposed a method termed Non-Boltzmann Bennett’s acceptance ratio(NBB), which combines BAR and energy reweighting. However, we showed that the most efficient way to calculate the free energy difference between two QM states is BAR+TP, which gives the minimum variance of the results. In this scheme, the free energy differences between MM states are estimated using BAR, and at both ends a thermodynamic perturbation from MM to QM states are applied. In addition, the QM expense in this scheme is only half of that in NBB. We also show that defining the biasing potential as the difference of the solute-solvent interaction energy, instead of the total energy, can converge to the calculated solvation free energies much faster but possibly to different values. It has also been discovered in this study that BLYP yields better results than MP2 and some later functionals such as B3LYP, M06-2X, and ωB97X-D. This reweighting scheme can also be applied to protein-ligand binding free energy calculations and the corresponding work is in progress.

关键词： Bennett Acceptance Ratio thermodynamic perturbation variance biasing potential density functionals

来源： cnki会议评论

在线全文

cnki会议

学校读者我要写书评

暂无评论

全选清除本页清除全部题录导出标记到“检索档案”

共1页 << < 1 > >>

回到顶部

执行限定条件

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：