EGPred is a Web-based server that combines ab initio methods and similarity searches to predict genes, particularly exon regions, with high accuracy. The EGPred program proceeds in the following steps: (1) an initial BLASTX search of genomic sequence against the RefSeq database is used to identify protein hits with an E-value <1; (2) a second BLASTX search of genomic sequence against the hits f...

The work presented in this thesis concerns the production of high-temperature spectroscopic line lists for the SO2 and SO3 molecules, for the purposes of astrophysical, terrestrial and industrial applications. Both line lists are computed using ab initio computational methods to calculate rovibrational energy levels and dipole moment transition intensities. The hot SO2 line list is computed usi...

the vo(iv) complexes of tridentate ono schiff base ligands derived from 2- aminobenzoicacid and salicylaldehyde derivatives were synthesized and characterized by ir, uv–vis and elemental analysis. electrochemical properties of the vanadyl complexes were investigated by cyclic voltammetry. a good linear correlation was observed between the oxidation potentials and the electron-withdrawing charac...

nbo analysis and density functional theory (dft: b3lyp/6-311+g**) based method were used to study the impacts of the anomeric effects (ae) on the conformational properties of 2-methoxy-1,2,4,5-tetrahydro-benzo[d]oxepine (1), -thiepine (2) and -selenepine (3). the gibbs free energy difference (geq–gax) values (i.e. δgeq-ax) at 298.15 k and 1 atm between the axial and equatorial conformations inc...