Theoretical studies on interactions between low energy electrons and protein-DNA fragments: valence anions of AT-amino acids side chain complexes

Electron attachment to trimeric complexes that mimic most frequent hydrogen bonding interactions between an amino acid side chain (AASC) and the Watson-Crick (WC) 9-methyladenine-1-methylthymine (MAMT) base pair has been studied at the B3LYP/6-31++G(d,p) level of theory. Although the neutral trimers will not occur in the gas phase due to unfavorable free energy of stabilization (G(stab)) they should form a protein-DNA complex where entropy changes related to formation of such a complex will more than balance its disadvantageous G(stab). The most stable neutrals possess an identical pattern of hydrogen bonds (HBs). In addition, the proton-acceptor (N7) and proton-donor (N10) atoms of adenine involved in those HBs are located in the main groove of DNA. All neutral structures support the adiabatically stable valence anions in which the excess electron is localized on a π* orbital of thymine. The vertical detachment energies (VDEs) of anions corresponding to the most stable neutrals are substantially smaller than that of the isolated WC MAMT base pair. Hence, electron transfer from the anionic thymine to the phosphate group and as a consequence formation of a single strand break (SSB) should proceed more efficiently in a protein-dsDNA complex than in the naked dsDNA as far as electron attachment to thymine is concerned.     

Korovkin type approximation theorem via Ka−convergence on weighted spaces

In this paper, we study the Korovkin type approximation theorem for K_a‐ convergence, which is an interesting convergence method on weighted spaces. We also study the rate of K_a?convergence by using the weighted modulus of continuity and afterwards, we present a nontrivial application.     

Implementation of the nonlinear imperfect transmission conditions between dissimilar materials into commercial FEM software MSC.Marc using Fortran user subroutine: Plane strain case

Thin soft elasto-plastic interphase adhesively bonded materials are replaced by nonlinear imperfect transmission conditions in commercial FEM software MSC.Marc using Fortran user subroutine. The idea of replacement is based upon iteratively finding artificial stiffness of springs which maps elasto-plastic behaviour of interphase. Plane strain case is considered.     

Charging effects in biased molecular devices

The influence of charging effects on the transport characteristics of a molecular wire bridging two metallic electrodes in the limit of weak contacts is studied by the generalized Breit–Wigner formula. Molecule is modeled as a quantum dot with discrete energy levels, while the coupling to the electrodes is treated within a broad-band theory. Owing to this model we find self-consistent occupation of particular energy levels and orbital energies of the wire in the presence of transport. The nonlinear conductance and current–voltage characteristics are investigated as a function of bias voltage in the case of symmetric and asymmetric coupling to the electrodes. It is shown that the shape of those curves are determined by the combined effect of the electronic structure of the molecule and by electron–electron repulsion.     

Synthesis of a novel constrained α-amino acid with quinoxaline side chain: 7-amino-6,7-dihydro-8H-cyclopenta[g]quinoxaline-7-carboxylic acid

A novel constrained 7-amino-6,7-dihydro-8H-cyclopenta[g]quinoxaline-7-carboxylic acid derivative was prepared starting from 4,5-dimethyl-o-phenylenediamine.