efficiency of enzymes which are used in industrial or environmental applications is highly dependent on their thermal stability. in this study, the stability of dfpase has been evaluated after introducing disulfide bonds to the structure. the results obtained from a series of protein design software were subjected to molecular dynamics simulation at different temperature to test the performance...

it seems that the general applicability of the quantum theory of atoms in molecules (qtaim) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. fordemonstrating the generality of bonding schemes in qta im, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...

Few would disagree, but a generation later, the statement remains a prophecy rather than fact. Although 41,000 protein structures are known, there are none for which there is a complete description of the dynamics that is often key to understanding functional mechanism. Despite keen interest in protein dynamics, studies have remained the purview of computer simulation while the challenges of ex...

We present the results of numerical time evolutions of the linearised perturbations of rapidly and rigidly rotating Newtonian polytropes while making the Cowling approximation. The evolution code runs stably for hundreds of stellar rotations, allowing us to compare our results with previously published eigenmode calculations, for instance the f-mode calculations of Ipser & Lindblom, and the r-m...

An inverse eigenvalue problem concerns the reconstruction of a structured matrix from prescribed spectral data. Such an inverse problem arises in many applications where parameters of a certain physical system are to be determined from the knowledge or expectation of its dynamical behavior. Spectral information is entailed because the dynamical behavior often is governed by the underlying natur...

This review examines progress on the Pop I, fundamental-mode Cepheid distance scale with emphasis on recent developments in geometric and quasi-geometric techniques for Cepheid distance determination. Specifically I examine the surface brightness method, interferometric pulsation method, and trigonometric measurements. The three techniques are found to be in excellent agreement for distance mea...

Scientograms are a kind of graph representations depicting the state of Science in a specific domain. The automatic comparison and analysis of a set of scientograms, to show for instance the evolution of a scientific domain of a given country, is an interesting but challenging task as the handled data is huge and complex. In this paper, we aim to show that graph mining tools are useful to deal ...