Duncan Gregg A, Bevan Michael A
Chemical & Biomolecular Engineering, Johns Hopkins University, Baltimore, MD 21218, USA.
Soft Matter. 2014 Nov 14;10(42):8524-32. doi: 10.1039/c4sm01300j.
We present a systematic study of receptor-ligand interactions with increasing complexity from interactions in bulk solution, on planar and colloid surfaces, and as part of mediating colloidal pair interactions. We report analytical models that relate receptor-ligand dissociation constants (KD), interactions potentials (U(r)), and adsorbed amounts (θ) for different ligand sizes, concentrations and immobilized receptor coverages. Analytical results are validated for hard core + harmonic well receptor-ligand interactions in bulk and interfacial systems using Monte Carlo (MC) simulations, although any biomolecular interaction can be incorporated into the reported analysis via a "B2 device". Results from analytical models are used to understand potentials of mean force (W(L)) for ligand mediated interactions between receptor decorated colloids. W(L) are generated using MC-umbrella sampling (MC-US) simulations with cluster moves, which provide self-consistent comparisons of net colloid scale interactions with receptor-ligand scale information. Our findings capture how receptor-ligand interactions mediate colloid scale interactions relevant to self-assembly, drug delivery, and biosensing.
我们对受体 - 配体相互作用进行了系统研究，其复杂性不断增加，涵盖从本体溶液中的相互作用、平面和胶体表面上的相互作用，以及作为介导胶体对相互作用的一部分。我们报告了分析模型，该模型关联了不同配体大小、浓度和固定化受体覆盖率下的受体 - 配体解离常数（KD）、相互作用势（U(r)）和吸附量（θ）。使用蒙特卡罗（MC）模拟对本体和界面系统中硬核 + 谐振阱受体 - 配体相互作用的分析结果进行了验证，尽管任何生物分子相互作用都可以通过“B2 装置”纳入所报告的分析中。分析模型的结果用于理解受体修饰胶体之间配体介导相互作用的平均力势（W(L)）。W(L) 使用具有簇移动的 MC 伞形采样（MC-US）模拟生成，该模拟提供了胶体尺度净相互作用与受体 - 配体尺度信息的自洽比较。我们的研究结果揭示了受体 - 配体相互作用如何介导与自组装、药物递送和生物传感相关的胶体尺度相互作用。
