具有取向约束的双分子缔合速率的一般表达式
A general expression for bimolecular association rates with orientational constraints
摘要：
我们提出了一个一般的表达的关联率的部分扩散控制的反应之间的球形分子与不对称的反应补丁在每个表面上。只有当两个补片接触并在指定的角度公差内正确对齐时，才会发生反应。这扩展和推广以前的方法，只考虑轴对称补丁，早期的解决方案被证明是我们的一般表达式的限制情况下。以前的数值结果与我们的解析表达式计算的值与蛋白质-蛋白质缔合率高的空间特异性是非常好的协议。使用新的表达式，我们调查的取向限制的速率常数的影响。我们发现，对于约5-15度的角度约束，例如在蛋白质-蛋白质相互作用的情况下的典型范围，反应速率比从简单几何模型预期的高约2至3个数量级。
英文摘要：
We present a general expression for the association rate for partially diffusion-controlled reactions between spherical molecules with an asymmetric reactive patch on each surface. Reaction can occur only if the two patches are in contact and properly aligned to within specified angular tolerances. This extends and generalizes previous approaches that considered only axially symmetric patches; the earlier solutions are shown to be limiting cases of our general expression. Previous numerical results on the rate of protein-protein association with high steric specificity are in very good agreement with the value computed from our analytic expression. Using the new expression, we investigate the influence of orientational constraints on the rate constant. We find that for angular constraints of ~5-15 degrees, a typical range for example in the case of protein-protein interactions, the reaction rate is about 2 to 3 orders of magnitude higher than expected from a simple geometric model.
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