The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the resulting OMx-Dn approaches offer a fast and robust treatment of noncovalent interactions. Here we evaluate the performance of the OMx and OMx-Dn met...

We report here the synthesis of a novel compound that contains two electron-accepting phenylquinoline groups covalently attached to the 3,7-positions of a light-emitting electron donor, 10-methylphenothiazine. The optimized geometry as determined from semiempirical MNDO calculations shows that the phenylquinoline moieties are twisted approximately 77.5 degrees from the phenothiazine central rin...

This paper describes the results of a systematic investigation designed to assess the utility of surface-induced dissociation in the structural analysis of small peptides (500-1800u). A number of different peptides, ranging in mass and amino acid sequence, are fragmented by collision with a surface in a tandem mass spectrometer and the spectra are compared with data obtained by gas-phase collis...

L-phenylalanine (Phe), an essential amino acid, is necessary for the synthesis of proteins such as catecholamine and melanin, also precursor acid L-tyrosine (Tyr). In this paper, optimized structures Phe, were calculated by using semi-empirical models AM1, PM3 MNDO; Density Functional (DFT) at B3LYP Hartreefock methods (HF) with 6-311++G (d,p) level. The energies geometric parameters Kaempferol...

The topological resonance energies (TRE) for various fullerene clusters ( C2a to C,) have been computed and based on this, stabilities of fttllerenes are discussed. Trend in stability predicted by the TRE model is compared with predictions from the conjugated circuit model as well as the MNDO and ab initio methods. Reasonable agreement is found between the TRE model and rigorous quantum mechani...

Too high sampling rate is the bottleneck to wideband spectrum sensing for cognitive radio (CR). As the survey shows that the sensed signal has a sparse representation in frequency domain in the mass, compressed sensing (CS) can be used to transfer the sampling burden to the digital signal processor. An analog to information converter (AIC) can randomly sample the received signal with sub-Nyquis...

The Methotrexate delivery by carbon nanotubes (CNTs) and the structural changes of drugcombination upon the carbon nanotubes and bio thermodynamic of the drug have been studied by molecularcomputational methods. Computational molecular methods have been fulfilled by molecular mechanics methods with four force field, and semi empirical with all methods. We investigate different param...