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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Reconstruction of the Electron Density of Larg Moleculaes from Fragments Determined as Proper Open Quantum Systems: The Properties of the Oripavine PEO, Enkephalins, and Morphine
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Theoretical Reconstruction of the Electron Density of Larg Moleculaes from Fragments Determined as Proper Open Quantum Systems: The Properties of the Oripavine PEO, Enkephalins, and Morphine

机译：从确定为适当的开放量子系统的碎片中大分子的电子密度的理论重建：ip鱼PEO，脑啡肽和吗啡的性质

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A new method of computing the properties of large molecules , not amenable to direct computation, is presented from judiciouslhy chose fragment molecules which are samll enough for direct computation but large enough to retain to retain good approximations to the electron desity of the respective moieties in the large molecule. The atoms in the fragment molecules are determined as proper open systems according to the quantum theory of atoms-in-molecules (QT-AIM)developed by Bader. The porperties of the atoms in the fragment molecules repressing atoms in the large molecule are summed to obtain the properties of the large molecule . The computational effort is , thus ,reduced from the nth powder of a large number (the size of the basis set describing the large molecule ) . The method is tested on the complicated oripavine molecule 7-#alpha#-[1-[1-(R)-hydroxy-1-methylpropyl]-6,14-endo-etheno-tetrahydrooripavine (PEO)and used to study some for the intact molecule. The success of this approach is the result of the transferability as well as the additivity of atomic properties. Three stable conformation of PEO are found to correspond closely to three confomations of enkephalins (Enk), each of the three PEO/Enk conformer pairs having key functional groups in very similar spatial disposition. These pairs can be candidate biologically active conformations at the three opioid receptor sutypes . The relationship betwee the concepts of transferability and similarity is discussed, and a new real-space "reactive similarity"index based on the Laplacian of the density is proposed . The extension of Carbo's similarity measures to pharmacophoric fragments of molecules is discussed . The results open one door for accurate theoretical studies of a multitude of large complicated biological molecules
机译：从明智的选择碎片分子的角度出发，提出了一种计算大分子性质的新方法，该方法足够小，可以直接计算，但大小足以保留与各个部分电子密度的良好近似值。大分子。碎片分子中的原子根据Bader提出的分子中原子的量子理论（QT-AIM）确定为适当的开放系统。将阻抑大分子中原子的碎片分子中原子的性质相加，得到大分子的性质。因此，从大量的第n个粉末（描述大分子的基本集的大小）中减少了计算量。该方法已在复杂的鸦胆子分子7-＃alpha＃-[1- [1-（R）-羟基-1-甲基丙基] -6,14-内切-乙炔-四氢ORIPAvine（PEO）上进行了测试，并用于研究一些完整分子。这种方法的成功是可转移性以及原子性质可加性的结果。发现PEO的三个稳定构象与脑啡肽（Enk）的三个构象紧密对应，三个PEO / Enk构象体对中的每一个在非常相似的空间分布中均具有关键官能团。这些对可以是三种阿片受体亚型的候选生物活性构象。讨论了可传递性和相似性之间的关系，并提出了一种基于密度拉普拉斯算子的新的实空间“反应相似性”指标。讨论了Carbo相似性度量方法对分子药效学片段的扩展。研究结果为众多复杂的大分子的精确理论研究打开了一扇门

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