【摘要】 采用GAMESS程序中的从头计算方法并引入有限场计算,计算和讨论了细胞膜中的胆固醇分子在静息电位所产生的强电场作用下,分子的几何构型和电子结构的变化,并对电场为零时情况进行了比较。分析结果表明在强电场作用下,胆固醇分子的几何构型变化不大,但电子结构发生较大变化。该结果为处于细胞膜固有强电场作用下的生物分子的微观理论研究提供了有利证据。更多还原

【Abstract】 Using ab initio method of GAMESS program, we calculate and analyse the changes of molecular geometry and electron structure of cholesterol molecule in the cell membrane under the high electric field,and compare the results with those under the E=0. The results illustrate that molecular geometry becomes somewhat different,but electron structures change a little. These results provide strong supports for the microscopic theoretical study of bio-molecule under the inherent high electric field(produced by resting potential) of the cell membrane.更多还原