New insights in the clastic binding hypothesis for opiate-receptor interactions II: Proton-transfer mechanism.
New insights in the clastic binding hypothesis for opiate-receptor interactions II: Proton-transfer mechanism.
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阿片受体相互作用碎屑结合假说的新见解 II：质子转移机制。
DOI：
10.1002/jps.2600730604
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发表时间：
1984
影响因子：
3.8
通讯作者：
Scheiner,S
中科院分区：
文献类型：
--
作者：
Kolb,VM;Scheiner,S
在模型系统上进行了从头算（4- 31 G）分子轨道计算，以研究阿片受体相互作用的碎片结合假说的质子转移版本。选择氨作为阿片分子的含氮部分的模型，而选择氨和水作为受体处质子受体的模型。发现位于两个分子之间的质子的平衡位置主要由质子供体分子的取向决定，另一个分子也有一定的影响。当两个分子的质子亲合势相似时，孤对电子对的错位可以显著改变平衡粒子数。
Ab initio(4–31G) molecular orbital calculations were performed on model systems to investigate the proton‐transfer version of the clastic binding hypothesis for opiate—receptor interactions. Ammonia was chosen as the model for the nitrogen‐containing portion of the opiate molecule, while ammonia and water were chosen as models for the proton acceptor at the receptor. The equilibrium position of a proton situated between the two molecules is found to be determined primarily by the orientation of the proton‐donor molecule with some influence also from the other molecule. Misalignments of the lone pairs can significantly alter equilibrium populations when the proton affinities of the two molecules are similar.