各向异性在蛋白质相遇中的作用
Role of anisotropy for protein-protein encounter
摘要：
蛋白质相互作用包括转运和反应步骤。在转运过程中，蛋白质及其复合物的各向异性对于流体动力学扩散和结合位点的可及性都很重要。使用布朗动力学方法和广泛的计算机模拟，我们量化的各向异性的影响，椭球粒子覆盖的球形遭遇补丁的遭遇率。我们发现，相遇率$k$取决于纵横比$ξ$主要通过空间效应，而各向异性扩散只有很小的影响。分析计算的交叉时间从各向异性到各向同性的扩散在三维空间中，我们发现，它们是远远小于典型的蛋白质遇到的时间，与我们的数值结果一致。
英文摘要：
Protein-protein interactions comprise both transport and reaction steps. During the transport step, anisotropy of proteins and their complexes is important both for hydrodynamic diffusion and accessibility of the binding site. Using a Brownian dynamics approach and extensive computer simulations, we quantify the effect of anisotropy on the encounter rate of ellipsoidal particles covered with spherical encounter patches. We show that the encounter rate $k$ depends on the aspect ratios $ξ$ mainly through steric effects, while anisotropic diffusion has only a little effect. Calculating analytically the crossover times from anisotropic to isotropic diffusion in three dimensions, we find that they are much smaller than typical protein encounter times, in agreement with our numerical results.
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