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Estrada index : ウィキペディア英語版
Estrada index
In chemical graph theory, the Estrada index is a topological index of protein folding. The index was first defined by Ernesto Estrada as a measure of the degree of folding of a protein, which is represented as a path-graph weighted by the dihedral or torsional angles of the protein backbone. This index of degree of folding has found multiple applications in the study of protein functions and protein-ligand interactions.
The name of this index as the “Estrada index” was proposed by de la Peña et al. in 2007.
==Derivation==

Let G=(V,E) be a graph of size|V|=n and let \lambda _1 \geq \lambda _2 \geq ... \geq \lambda _n be a non-increasing ordering of the eigenvalues of its adjacency matrix A . The Estrada index is defined as
EE(G)=\sum_^n e^

For a general graph, the index can be obtained as the sum of the subgraph centralities of all nodes in the graph. The subgraph centrality of node i is defined as
EE(i)=\sum_^ \frac

The subgraph centrality has the following closed form〔
EE(i)=(e^A)_=\sum_^()^2 e^

where \varphi _j (i) is the i th entry of the jth eigenvector associated with the eigenvalue \lambda _j . It is straightforward to realise that〔
EE(G)=tr(e^A)

抄文引用元・出典: フリー百科事典『 ウィキペディア(Wikipedia)
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