Zhao S, Reichert W M
Department of Biomedical Engineering, Duke University, Durham, North Carolina 27708.
Biophys J. 1994 Feb;66(2 Pt 1):305-9. doi: 10.1016/s0006-3495(94)80778-7.
This paper presents a Monte Carlo simulation (MCS) method for estimating the parameters that characterize ligand-receptor binding directly from experimentally derived binding isotherms. Binding parameters are estimated by incorporating an MCS algorithm for ligand binding to a two-dimensional receptor array into a nonlinear regression program. The MCS method was tested by analyzing experimental isotherms of avidin binding to biotinylated lipid in Langmuir-Blodgett (LB) monolayers. The MCS-derived cooperativity coefficients and intrinsic association constants for avidin-biotin binding to LB films are correlated strongly (R2 > 0.93) with the binding parameters determined from the same experimental data by a thermodynamic equilibrium binding model (Zhao et al. 1993. Langmuir. 9:3166-3173). This result shows MCS to be an accurate and potentially more versatile method for characterizing biomolecular interactions at surfaces.
本文提出了一种蒙特卡罗模拟（MCS）方法，用于直接从实验得出的结合等温线估计表征配体 - 受体结合的参数。通过将用于配体与二维受体阵列结合的MCS算法纳入非线性回归程序来估计结合参数。通过分析抗生物素蛋白与朗缪尔 - 布洛杰特（LB）单层中生物素化脂质的结合实验等温线，对MCS方法进行了测试。抗生物素蛋白 - 生物素与LB膜结合的MCS衍生协同系数和固有缔合常数与通过热力学平衡结合模型（Zhao等人，1993年。Langmuir。9：3166 - 3173）从相同实验数据确定的结合参数高度相关（R2> 0.93）。该结果表明，MCS是一种准确且可能更通用的方法，用于表征表面上的生物分子相互作用。
