COMPUTER MODELING OF ELECTROSTATIC STEERING AND ORIENTATIONAL EFFECTS IN ANTIBODY-ANTIGEN ASSOCIATION
COMPUTER MODELING OF ELECTROSTATIC STEERING AND ORIENTATIONAL EFFECTS IN ANTIBODY-ANTIGEN ASSOCIATION
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DOI：
10.1016/s0006-3495(95)80257-2
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发表时间：
1995-03-01
影响因子：
3.4
通讯作者：
SUBRAMANIAM, S
中科院分区：
文献类型：
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作者：
KOZACK, RE;DMELLO, MJ;SUBRAMANIAM, S
布朗动力学模拟研究长程静电力在单克隆抗体HyHEL-5与鸡蛋溶菌酶缔合中的作用。抗体的静电场是从使用该蛋白质的X射线晶体坐标的非线性泊松-玻尔兹曼的解获得的。溶菌酶被表示为由两个大小不等的球体组成的不对称哑铃，这种布置允许对接的取向要求的建模。在不同离子强度下用野生型抗体和几个点突变体进行计算。还考虑了溶菌酶的电荷分布的变化。结果进行了比较实验和一个更简单的模型，其中溶菌酶近似由一个单一的带电球。
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 dumbbell 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 approximated by a single charged sphere.