We present the calibration of a semi-empirical and orthogonal tight-binding total energy model for defect energetics in b-SiC, as based on a state-of-the-art ab initio data base for the formation energies of carbon and silicon vacancies, antisites, and self-interstitials. The present total energy model is further applied within a molecular dynamics framework to investigate the silicon and carbo...

In this short review, focus has been on the improvisations in the synthetic procedures of the Calix[4] pyrrole type compounds, since their first discovery in the year 1886 and subsequent discussion on their binding pattern towards different chemical species. Calix[4] pyrrole, which is an analogue of hetero calixarenes, is the representative of a group of macrocycles. It has an ability to bind n...

We have used reliable computer simulation techniques and accurate lattice and defect interionic potentials to calculate the binding energies of a range of possible structures for clusters involving two or more dopant cations for NaCI, KC1 and KBr containing Mg2+ and for the NaCl : BaZt system. Aggregation mechanisms involving both nn and nnn dipoles have been considered and the relative importa...

The thermal decomposition of plutonium oxalate to oxide is one the most studied reactions in actinide chemistry but intermediates have been subject debate for decades. Recent experimental data suggest that Pu(IV) air undergoes dehydration first, then reduction Pu(III) oxalate. precise structural modifications take place are unknown as experiments not able fully characterize at microscopic level...

Human paraoxonase (HuPON1) is a serum enzyme that exhibits a broad spectrum of hydrolytic activities, including the hydrolysis of various organophosphates, esters, and recently identified lactone substrates. Despite intensive site-directed mutagenesis and other biological studies, the structural basis for the specificity of substrate interactions of HuPON1 remains elusive. In this study, we app...

Protein-protein interactions (PPI) in nature are conveyed by a multitude of binding modes involving various surfaces, secondary structure elements and intermolecular interactions. This diversity results in PPI binding affinities that span more than nine orders of magnitude. Several early studies attempted to correlate PPI binding affinities to various structure-derived features with limited suc...