论文标题
配体 - 受体结合的毁灭模型
Derangement model of ligand-receptor binding
论文作者
论文摘要
我们介绍了配体 - 受体结合的危险模型，该模型使我们能够定量地构建问题：“配体如何在其他相互竞争的配体和次优受体位点的海洋中寻找并结合其最佳受体位点？”为了回答这个问题，我们首先得出一个公式来计算列表中部分概括性扰动的数量，从而扩展了吉利斯及偶数的扰动结果。然后，我们计算配体受体系统的通用分区函数，并得出平均结合配体数量和最佳结合配体的平均数量的平衡表达式。正方形组装到网格上的视觉模型使我们能够轻松识别完全最佳的结合状态。该系统的平衡模拟表明其极端是两种类型之一，在定性上以最佳的配体受体结合是否是在所有温度下结合的主要形式，而通过两个临界温度的相对值进行定量区分。这些系统类型之一（被称为“搜索限制”，如先前的工作中）没有表现出动力学陷阱，因此我们推断出，最佳配体 - 受体受体结合在功能上很重要的生物分子系统很可能是搜索范围的。
We introduce a derangement model of ligand-receptor binding that allows us to quantitatively frame the question "How can ligands seek out and bind to their optimal receptor sites in a sea of other competing ligands and suboptimal receptor sites?" To answer the question, we first derive a formula to count the number of partial generalized derangements in a list, thus extending the derangement result of Gillis and Even. We then compute the general partition function for the ligand-receptor system and derive the equilibrium expressions for the average number of bound ligands and the average number of optimally bound ligands. A visual model of squares assembling onto a grid allows us to easily identify fully optimal bound states. Equilibrium simulations of the system reveal its extremes to be one of two types, qualitatively distinguished by whether optimal ligand-receptor binding is the dominant form of binding at all temperatures and quantitatively distinguished by the relative values of two critical temperatures. One of those system types (termed "search-limited," as it was in previous work) does not exhibit kinetic traps and we thus infer that biomolecular systems where optimal ligand-receptor binding is functionally important are likely to be search-limited.
