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改进了CNDO/2计算机程序,可减少对高速内存的要求,从而实现在65K内存的计算机上对价轨道在150个以内的大药物分子的半经验自洽场计算。对芬太尼分子及其哌啶季铵离子进行了CNDO/2半经验分子轨道计算,讨论了它们的电子结构特征,指出了它们与受体作用时可能的活性中心及其作用性质。
The CNDO / 2 computer program has been improved to reduce the need for high-speed memory, enabling semi-empirical self-consistent field calculations for large drug molecules with orbits in the orbit of up to 150 on a 65K memory computer. The CNDO / 2 semiempirical molecular orbital calculations of fentanyl and its piperidine quaternary ammonium ions were carried out. Their electronic structures were discussed. The possible active centers and their action properties of fentanyl and its piperidine quaternary ammonium ion were also discussed.