抗体-抗原结合中静电导向和取向效应的计算机模拟
Computer modeling of electrostatic steering and orientational effects in antibody-antigen association.
作者信息
Kozack R E, d'Mello M J, Subramaniam S
机构信息
National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign 61801, USA.
出版信息
Biophys J. 1995 Mar;68(3):807-14. doi: 10.1016/S0006-3495(95)80257-2.
Abstract
Brownian dynamics simulations are performed to investigate the role of long-range electrostatic forces in the association of the monoclonal antibody HyHEL-5 with hen egg lysozyme. The electrostatic field of the antibody is obtained from a solution of the nonlinear Poisson-Boltzmann using the x-ray crystal coordinates of this protein. The lysozyme is represented as an asymmetric dumbell consisting of two spheres of unequal size, an arrangement that allows for the modeling of the orientational requirements for docking. Calculations are done with the wild-type antibody and several point mutants at different ionic strengths. Changes in the charge distribution of the lysozyme are also considered. Results are compared with experiment and a simpler model in which the lysozyme is approximately by a single charged sphere.
摘要
进行布朗动力学模拟以研究远程静电力在单克隆抗体HyHEL-5与鸡蛋清溶菌酶结合中的作用。抗体的静电场是通过使用该蛋白质的X射线晶体坐标，从非线性泊松-玻尔兹曼方程的解中获得的。溶菌酶被表示为一个不对称哑铃，由两个大小不等的球体组成，这种排列方式能够对对接的方向要求进行建模。使用野生型抗体和几个在不同离子强度下的点突变体进行计算。还考虑了溶菌酶电荷分布的变化。将结果与实验以及一个更简单的模型进行比较，在该简单模型中溶菌酶近似为一个带电荷的球体。
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