The MSc thesis describes the design and evaluation of a comparative annotation system for prokaryotic genomes. The proposed system makes use of a combination of comparative and abinitio gene finding techniques for accurate annotation. The three main modules described in the system are the markov-model based gene finding module, the alignment based profiler and the comparative module that combin...

In this work, we model the zero-bias conductance for the four different DNA strands that were used in conductance measurement experiment [A. K. Mahapatro, K. J. Jeong, G. U. Lee and D. B. Janes, Nanotechnology, 18, 195202 (2007)]. Our approach consists of three elements: (i) abinitio calculations of DNA, (ii) Green’s function approach for transport calculations and (iii) the use of two paramete...

The FT-IR and FT-Raman vibrational spectra of selegiline were recorded. The optimized geometry and wavenumbers in the ground state were calculated using density functional (B3LYP) method with standard 6-31G(d,p) basis set. The computed B3LYP/6-31G(d,p) results show the best agreement with the experimental values over the other methods. Natural bond orbital analysis of selegiline is also carried...

In recent experiments the irradiation of insulators of perovskite type with swift heavy ions under glancing incidence has been shown to provide a unique means to generate periodically arranged nanodots at the surface. The physical origin of these patterns has been suggested to stem from a highly anisotropic electron density distribution within the bulk. In order to show the relevance of the ele...

In a self-consistent semi-empirical numerical approach based on abinitio-calculations for small samples, we evaluate the GMR effect for disordered (001)-(3–Fe/3–V)∞ multilayers by means of a Kubo formalism. We consider four different types of disorder arrangements: In case (i) and (ii), the disorder consists in the random interchange of some Fe and V atoms, respectively, at interface layers; in...