potential of mean force的计算原理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...
potential of mean forceumbrella samplingthermodynamic integrationadaptive biasing forceWe report the calculation of the potential of mean force (PMF) of different types of associations by various techniques: two no biased methods (thermodynamic integration and finite difference thermodynamic integration), a ...
Potential of mean force calculation of the free energy of adsorption of Type I winter flounder antifreeze protein on iceA1. AdsorptionA1. BiocrystallizationA1. Computer simulationB1. Biological macromoleculesAntifreeze proteins (AFPs) are a unique class of proteins that inhibit ice growth without ...
The expanded ensemble density of states method (ExEDOS) is used to investigate the effective interaction of a spherical colloidal particle suspended in a confined liquid crystal (LC) with a substrate. The potential of mean force (PMF) is determined as a function of the normal distance between ...
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 ...
Theoretical results obtained with the extended reference interaction site (XRISM) formalism are presented for site–site solute solvent correlations and solute–solute potentials of mean force for infinitely dilute polar molecular solutes in various polar solvents. The standard RISM site–site Ornstein–...
The potential of mean force Wij between two solute ions in a dipolar solution at infinite solute dilution is investigated using a potential analysis. The ions are taken to be charged hard spheres of radii ai and aj with point charges ei and ej at their centres while the solvent molecules ...
There, we also analyze the energetic contributions to the potential of mean force and find that the most important factor determining ion-specific adsorption... D Horinek,A Serr,DJ Bonthuis,... - 《Langmuir》 被引量: 86发表: 2008年 Current-induced forces in mesoscopic systems: A scattering...
The effects of solvent density on the solute-solute potential of mean force in Lennard-Jones fluids are studied by means of the integral equation method. The solvent density plays an important role in solute-solute correlation in solution: the effect of the solute-solvent attractive interaction is...
Potential of mean forceAlcohols have been widely used as protein denaturants, precipitants and crystallization reagents. We have studied the effect of ... L Wei,D Bratko,JM Prausnitz,... - 《Biophysical Chemistry》 被引量: 115发表: 2004年 Calculation of Phase Diagrams for Aqueous Protein Sol...