蓖麻毒素A链突变体(MRTA)的分子设计

MOLECULAR DESIGN OF MUTANT RICIN TOXIN A-CHAIN(MRTA)

利用同源模建的方法，借助分子力学优化、分子动力学模拟退火设计构建了删除部分氨基酸序列的蓖麻毒素Ａ链突变体（ＭＲＴＡ）。采用泊松—玻尔兹曼方程对比分析了蓖麻毒素Ａ链（ＲＴＡ）与ＭＲＴＡ表观静电势分布，研究ＲＴＡ与ＭＲＴＡ蛋白表面静电性质；通过半经验量子化学ＡＭ１与分子力学结合方法探讨ＲＴＡ与ＭＲＴＡ功能域氨基酸前线分子轨道性质、能级分布。

Using homology method, mutant ricin toxin A-chain(MRTA) deleting part of amino acid sequence was modeled by molecular mechanics optimization and molecular dynamics simulated annealing. The difference of surface electrostatic potential's distribution between ricin toxin A-chain(RTA) and MRTA was analyzed with Poisson-Boltzmann equation, and the surface electrostatic properties of RTA and MRTA were studied. The functional activity of MRTA was predicted theoretically according to the property and energy distribution of the frontier molecular orbitals were obtained by studying the domain of RTA and MRTA with the method combining semi-empirical quantum chemistry AM1 with molecular mechanics.