受刚性球形障碍物约束的抗体流体模型的行为。障碍物的影响--抗体吸引
Behaviour of the model antibody fluid constrained by rigid spherical obstacles. Effects of the obstacle--antibody attraction
摘要：
本研究涉及单克隆抗体（mAb）流体的行为时，被困在一个封闭的刚性球形障碍，吸引蛋白质。抗体分子被描绘为七个硬球的组装体，被组织成类似于Y形分子。该抗体具有位于字母Y的角上的两个Fab和一个Fc结构域。在该计算中，仅Fab-Fab和Fab-Fc吸引对相互作用是有效的。约束是由固定在空间的随机分布的硬球形成的。除了尺寸排阻之外，球形障碍物还通过Yukawa吸引相互作用与抗体分子的每个珠粒相互作用。我们应用标度粒子理论，Wertheim的热力学微扰理论和Flory-Stockmayer理论的组合来计算：（i）液-液相分离，和（ii）逾渗阈值。所有这些量都被计算为单克隆抗体之间以及单克隆抗体与障碍物之间的吸引力的函数。结论是，虽然硬球障碍物降低了临界密度，也降低了mAbs流体的临界温度，但蛋白质-障碍物吸引力的影响更为复杂。将吸引力添加到障碍物-单克隆抗体相互作用中首先增加温度-密度包络的宽度。然而，随着障碍物-单克隆抗体吸引强度的进一步增加，我们观察到这种效应的逆转，温度-密度曲线变得更窄。在某一点上，根据AC=BC相互作用，观察到两个不同温度具有相同流体密度的情况（再入点）。在这里所示的所有情况下，临界点降低到纯流体的值以下，但相对于障碍物-单克隆抗体吸引力强度的增加的行为不是单调的。
英文摘要：
This study is concerned with behaviour of fluid of monoclonal antibodies (mAbs) when trapped in a confinement represented by rigid spherical obstacles that attract proteins. The antibody molecule is depicted as an assembly of seven hard spheres, organized to resemble Y shaped molecule. The antibody has two Fab and one Fc domains located in the corners of letter Y. In this calculation, only the Fab-Fab and Fab-Fc attractive pair interactions are effective. The confinement is formed by the randomly distributed hard-spheres fixed in space. The spherical obstacles, besides the size exclusion, also interact by the Yukawa attractive interaction with with each bead of the antibody molecule. We applied the combination of the scaled-particle theory, Wertheim's thermodynamic perturbation theory and the Flory-Stockmayer theory to calculate: (i) the liquid-liquid phase separation, and (ii) the percolation threshold. All these quantities were calculated as functions of the strength of the attraction between the monoclonal antibodies, and monoclonal antibodies and obstacles. The conclusion is that while the hard-sphere obstacles decrease the critical density as also, the critical temperature of the mAbs fluid, the effect of the protein-obstacle attraction is more complex. Adding the attraction to obstacle-mAbs interaction first increases the wideness of the temperature-density envelope. However, with the further increase of the obstacle-mAbs attraction intensity we observe reversal of the effect, the temperature-density curves become narrower. At some point, depending on the AC=BC interaction, the situation is observed where two different temperatures have the same fluid density (reentry point ). In all the cases shown here the critical point decreases below the value for the neat fluid, but the behaviour with respect to increase of the strength of obstacle-mAbs attraction is not monotonic.
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