Let G=(V,E), $V={v_1,v_2,ldots,v_n}$, be a simple connected graph with $%n$ vertices, $m$ edges and a sequence of vertex degrees $d_1geqd_2geqcdotsgeq d_n>0$, $d_i=d(v_i)$. Let ${A}=(a_{ij})_{ntimes n}$ and ${%D}=mathrm{diag }(d_1,d_2,ldots , d_n)$ be the adjacency and the diagonaldegree matrix of $G$, respectively. Denote by ${mathcal{L}^+}(G)={D}^{-1/2}(D+A) {D}^{-1/2}$ the normalized signles...

the center (periphery) of a graph is the set of vertices with minimum (maximum)eccentricity. in this paper, the structure of centers and peripheries of some classes ofcomposite graphs are determined. the relations between eccentricity, radius and diameterof such composite graphs are also investigated. as an application we determinethe center and periphery of some chemical graphs such as nanotor...

Scales in RNA, based on geometrical considerations, can be exploited for the analysis and prediction of RNA structures. By using spectral decomposition, geometric information that relates to a given RNA fold can be reduced to a single positive scalar number, the second eigenvalue of the Laplacian matrix corresponding to the tree-graph representation of the RNA secondary structure. Along with th...

Docking-i.e., interaction of a small molecule (ligand) with a proteic structure (receptor)-represents the ground of drug action mechanism of the vast majority of bioactive chemicals. Ligand and receptor accommodate their geometry and energy, within this interaction, in the benefit of receptor-ligand complex. In an induced fit docking, the structure of ligand is most susceptible to changes in to...