A model is proposed for chromophore optical spectra in solids over a wide range of temperatures and pressures. Inhomogeneous band shapes and their pressure dependence, as well as baric shift coefficients of spectral lines, selected by the frequency, were derived using Lennard-Jones potentials of the ground and excited states. Quadratic electron-phonon coupling constants, describing the thermal ...

Previous perturbation treatments of the Amide I vibrations of beta polypeptides are inconsistent with a detailed normal coordinate analysis of crystalline polyglycine I. This analysis indicates that the D(10) interaction constant is essentially zero, rather than the large value (about 20 cm(-1)) required by the earlier application of the perturbation theory. It is suggested that the previously ...

Purpose: The purpose of this study was to explore a possible mechanism of eye irritation by constructing a corresponding general quantitative structure-activity relationship (QSAR) model using a genetic algorithm. The model was derived from a subset of diverse chemical structures found in the Draize eye irritation ECETOC data set. Methods: Molecular dynamic simulation (MDS) was used to generate...

Fluid interfaces provide an advanced platform for directed self-assembly of organic composites and formation supramolecular polymers (SPs). Intermolecular interactions govern the polymerization processes, with hydrogen bonding (H-bonding) as a key interaction in chemistry biology. Two purposefully designed supra-amphiphiles assessing role H-bonding were their (SP) at air/water interface was com...

Two types of network formation affected by physical factors are discussed: (1) the effect of strong intermolecular interactions in the formation of polyurethane networks, and (2) the effect of strong intermolecular repulsion operative during anionic polymerization of oligoester acrylates. The intermolecular interactions influence also the formation of supermolecular structures and the reaction ...

Demonstration of the existence of G-quadruplex structures in telomeres of Stylonychia macronuclei and in the promoter of c-myc in human cells has validated these secondary DNA structures as potential targets for drug design. The next important issue is the selectivity of G-quadruplex-interactive agents for the different types of G-quadruplex structures. In this study, we have taken an important...