Cover-Incomparability Graphs of Posets

Cover-incomparability graphs (C-I graphs, for short) are introduced, whose edge-set is the union of edge-sets of the incomparability and the cover graph of a poset. Posets whose C-I graphs are chordal (resp. distance-hereditary, Ptolemaic) are characterized in terms of forbidden isometric subposets, and a general approach for studying C-I graphs is proposed. Several open problems are also stated.     

Cube Polynomial of Fibonacci and Lucas Cubes

The cube polynomial of a graph is the counting polynomial for the number of induced k-dimensional hypercubes (k≥0). We determine the cube polynomial of Fibonacci cubes and Lucas cubes, as well as the generating functions for the sequences of these cubes. Several explicit formulas for the coefficients of these polynomials are obtained, in particular they can be expressed with convolved Fibonacci numbers. Zeros of the studied cube polynomials are explicitly determined. Consequently, the coefficients sequences of cube polynomials of Fibonacci and Lucas cubes are unimodal.     

Acid promoted cinnamyl ion mobility within peptide derived macrocycles

We are developing methods that restrict the conformational mobility of peptides and related heteropolymers while simultaneously altering their properties. Our experiments occur as processes wherein a conserved, lipophilic reagent is activated in stages to form composite products with unprotected polyamides in parallel. For each starting oligomer, the goal is to create not one, but rather a collection of products. The intent is for those materials to retain molecular recognition elements of the biopolymer, yet display that functionality as part of stable, cyclic structures having defined shapes and enhanced membrane solubility/permeability. Here we describe reagent 2 and its two-step integration into peptides to afford macrocyclic ethers (e.g., 4 when starting with W-W-Y). When those materials are treated with protic acid in anhydrous solvent, the cinnamyl unit migrates from the oxygen of tyrosine to distribute throughout the structure, forming new products via carbon/carbon bonding. These changes occur concomitantly with acid-promoted rearrangements/cyclizations of the dienyne appendage to generate mixtures containing unique macrocycles such as 15. Similar amalgamations of 2 with more diverse peptides is a means to begin accessing complex peptidomimetics systematically. From a library of screening fractions generated in this way, we have identified a small molecule that selectively promotes hippocampal neurogenesis in the adult mouse brain.     

Wiener Index of Hexagonal Systems

The Wiener index W is the sum of distances between all pairs of vertices of a (connected) graph. Hexagonal systems (HS's) are a special type of plane graphs in which all faces are bounded by hexagons. These provide a graph representation of benzenoid hydrocarbons and thus find applications in chemistry. The paper outlines the results known for W of the HS: method for computation of W, expressions relating W with the structure of the respective HS, results on HS's extremal w.r.t. W, and on integers that cannot be the W-values of HS's. A few open problems are mentioned. The chemical applications of the results presented are explained in detail.     

The degree sequence of Fibonacci and Lucas cubes

The Fibonacci cube Γ_n is the subgraph of the n-cube induced by the binary strings that contain no two consecutive 1’s. The Lucas cube Λ_n is obtained from Γ_n by removing vertices that start and end with 1. It is proved that the number of vertices of degree k in Γ_n and Λ_n is and , respectively. Both results are obtained in two ways, since each of the approaches yields additional results on the degree sequences of these cubes. In particular, the number of vertices of high resp. low degree in Γ_n is expressed as a sum of few terms, and the generating functions are given from which the moments of the degree sequences of Γ_n and Λ_n are easily computed.     

Three methods for calculation of the hyper-Wiener index of molecular graphs

The hyper-Wiener index WW of a graph G is defined as WW(G) = (summation operator d (u, v)(2) + summation operator d (u, v))/2, where d (u, v) denotes the distance between the vertices u and v in the graph G and the summations run over all (unordered) pairs of vertices of G. We consider three different methods for calculating the hyper-Wiener index of molecular graphs: the cut method, the method of Hosoya polynomials, and the interpolation method. Along the way we obtain new closed-form expressions for the WW of linear phenylenes, cyclic phenylenes, poly(azulenes), and several families of periodic hexagonal chains. We also verify some previously known (but not mathematically proved) formulas.