The Vertex Version of Weighted Wiener Number for Bicyclic Molecular Structures.
The Vertex Version of Weighted Wiener Number for Bicyclic Molecular Structures.
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DOI：
10.1155/2015/418106
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发表时间：
2015
影响因子：
--
通讯作者：
Wang W
中科院分区：
文献类型：
--
作者：
Gao W;Wang W
图形被用来模拟化合物和药物。在图中，每个顶点代表分子的一个原子，对应顶点之间的边用来表示原子之间的共价界。我们把这种从化合物中衍生出来的图称为分子图。有证据表明，在分子图上定义的顶点加权维纳数与化合物的熔点和沸点密切相关。本文从分子结构分析和图变换的角度研究了双环分子图的极值顶点加权维纳数。本文所取得的理论成果说明了该方法在化学与制药工程中的应用前景。
Graphs are used to model chemical compounds and drugs. In the graphs, each vertex represents an atom of molecule and edges between the corresponding vertices are used to represent covalent bounds between atoms. We call such a graph, which is derived from a chemical compound, a molecular graph. Evidence shows that the vertex-weighted Wiener number, which is defined over this molecular graph, is strongly correlated to both the melting point and boiling point of the compounds. In this paper, we report the extremal vertex-weighted Wiener number of bicyclic molecular graph in terms of molecular structural analysis and graph transformations. The promising prospects of the application for the chemical and pharmacy engineering are illustrated by theoretical results achieved in this paper.