三维宿主中超选择性的拥挤控制
Control of superselectivity by crowding in three-dimensional hosts
摘要：
在细胞中的无膜液滴细胞器中观察到的精细组成控制的动机，我们研究如何可以发生一个尖锐的结合-解结合的过渡之间的多价客户端分子和受体嵌入在一个多孔的三维结构。与以前在表面观察到的类似的超选择性结合相反，我们已经确定，在三维环境中的一个关键作用是，惰性拥挤剂的存在可以显着增强，甚至引入超选择性。从本质上讲，分子拥挤最初通过熵罚抑制结合，但客户端可以更容易地同时形成许多键。我们证明了鲁棒性的超选择性行为相对于客户端的化合价，链接长度和结合的相互作用在蒙特卡罗模拟的原型晶格聚合物模型。
英文摘要：
Motivated by the fine compositional control observed in membraneless droplet organelles in cells, we investigate how a sharp binding-unbinding transition can occur between multivalent client molecules and receptors embedded in a porous three-dimensional structure. In contrast to similar superselective binding previously observed at surfaces, we have identified that a key effect in a three-dimensional environment is that the presence of inert crowding agents can significantly enhance or even introduce superselectivity. In essence, molecular crowding initially suppresses binding via an entropic penalty, but the clients can then more easily form many bonds simultaneously. We demonstrate the robustness of the superselective behavior with respect to client valency, linker length and binding interactions in Monte Carlo simulations of an archetypal lattice polymer model.
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