Hofmann H J
Pharmazie. 1986 Oct;41(10):722-3.
Ab initio (STO-3G) and semiempirical (NDDO) quantum chemical methods were applied to some hydroxy-phenyl-ammonium compounds to investigate their conformational structure. It is demonstrated that the theoretical conformational analysis in combination with experimentally measured activity data of a small number of compounds may serve as a useful tool to optimize the biological active conformation, which does not correspond to the blobal minimum conformation in this group of molecules.
采用从头算（STO-3G）和半经验（NDDO）量子化学方法对一些羟基苯基铵化合物进行研究，以考察其构象结构。结果表明，理论构象分析与少量化合物的实验活性数据相结合，可作为优化生物活性构象的有用工具，该生物活性构象与这组分子中的全局最小构象不一致。
