potential of mean force的计算原理 平均力势能( Potential of Mean Force,PMF)的计算原理是通过对体系的平均力势能作平均场近似而得到的。 具体来说,PMF方法分析了纳米颗粒在液体中的热泳反向机理,并得到液体中悬浮纳米颗粒出现反向热泳的判据为颗粒表面的平均力势由负转正。此时,界面处的自由能势垒较高,颗粒...
又称作Knowledge-based potentials,最早是PDB中用于分析蛋白质结构的打分函数。该方法最早可以追溯到1985年的quasi-chemical approximation,之后又发展了potential of mean force (PMF)方法。 https://pubs.acs.org/doi/pdf/10.1021/ma00145a039 https://doi.org/10.1016%2Fs0022-2836%2805%2980269-4 通过这些方法我...
潜在的轨迹SMD模拟得到的平均力(PMF)。 翻译结果2复制译文编辑译文朗读译文返回顶部 平均的力量的潜力 (PMF) 从以 SMD 模拟被获取的轨道。 翻译结果3复制译文编辑译文朗读译文返回顶部 平均力 (PMF) 从用 SMD 模拟取得的轨迹的潜力。 翻译结果4复制译文编辑译文朗读译文返回顶部 潜在的意味着部队(PMF)获得从轨迹与...
The potential of mean force (PMF) is the total free energy of a many-body colloidal system, and consequently it includes all the interactions the colloids experience due to collisions with themselves and with the solvent. Here, the PMF of a colloidal dispersion under various circumstances of ...
所以,potential energy of mean force 其实就是你积分掉一些不关心的自由度之后的相互作用。一些统计力学的书上都有讲,比如 mcquarrie, d. a. statistical mechanics. 维基百科也有很简短的解释 http:///wiki/potential_of_mean_forcegoogle一下,会发现更多详细的解释, 展开 0 评论0 举报 ...
The potential of mean force (PMF) is determined as a function of the normal distance between the particle and the substrate's surface. The presence of the substrate induces a layered structure of the LC, which in turn greatly influences the PMF. We analyze the structure of the Saturn ring ...
比如研究两个对象的相互作用，你测到的不是二者之间直接的相互作用，而是系综平均之后的相互作用。比如说...
The c-terminal end-to-end stretching of the lysozyme–antibody complex structures have been studied using potential of mean force (PMF) calculations based on molecular dynamics (MD) and explicit water model. For the lysozyme–antibody complex, there are six important intermediates in the c-...
The c-terminal end-to-end stretching of the lysozyme–antibody complex structures have been studied using potential of mean force (PMF) calculations based on molecular dynamics (MD) and explicit water model. For the lysozyme–antibody complex, there are six important intermediates in the c-...
这个任意值略高于在任何距离上找到的原子对的计算PMF。如果所有片段中类型ij的原子对的总数小于1000,则在所有片段中将Aij(r)设置为0 kcal/mol。也就是说,如果某个特定的配对类型数据统计不足,我们会忽略它的贡献。 Results Details of the Potentials of Mean Force. 表格3详细显示了所有蛋白质-配体原子对类型的...