...学、地质学-论文中国 Structure-Activity Relationship, QSAR)思想,画出ABT-538的分子静电势(Molecular Electrostatic Potential, MEP),ABT-538的分子结构取自QM/MM分子动力学模拟轨迹中的最低能量态。
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...质学-论文中国 Structure-Activity Relationship, QSAR)思想,画出ABT-538的分子静电势(Molecular Electrostatic Potential, MEP),ABT-538的分子结构取自QM/MM分子动力学模拟轨迹中的最低能量态。
基于2个网页-相关网页
本文推导了电负性电荷与静电势电荷的关系， 并把电负性电荷用于分子力学计算。
The relationship has been derived between the electronegative charge and the electrostatic potential charge of in this paper.
在B3LYP/ 6-311G计算所得的平衡几何构型基础上，分别根据静电势和分子轨道计算研究了分子中-NH2和-N（CH3）2的亲核性，并与偏二甲基肼和卤代烃反应的实验结果进行了对比分析。
On the basis of equilibrated geometrical structure obtained by B3LYP/6-311G method, the nucleophilicity of-N(CH3)2 and-NH2 groups are investigated by electrostatic potential and MO calculations.
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