The investigation of the anticancer drugs will be important because of the proliferation ofcancer. We want to take steps to improve public health. The combination of two carbon nanotubes (singlewall nanotube and multi-wall nanotube) and Sup90-Dota (an anticancer drug) was investigated basedon Molecular Mechanic and Semi-Empirical methods. Our goal is to investigate the transfe...

Abstract In this study, we calculated the enthalpy (Δ H , kcal/mol), entropy (∆ S cal/K·mol) and free energy G kcal/mol) thermodynamic values of each molecule for forty-seven different solvent media according to semi-empirical quantum methods (PM7, PM6, PM6-DH2, RM1, PM3, AM1, MNDO) using MOPAC computer program. The theoretical pKa were by placing these in cycle. It was determined that triazole...

We present the results of our recent parametrization of the boron-boron and boron-hydrogen interactions for the self-consistent charge density-functional-based tight-binding (SCC-DFTB) method. To evaluate the performance, we compare SCC-DFTB to full density functional theory (DFT) and wave-function-based semiempirical methods (AM1 and MNDO). Since the advantages of SCC-DFTB emerge especially fo...

Zinc oxide varistors are very complex systems, and the dominant mechanism of voltage barrier formation in these systems has not been well established. Yet the MNDO quantum mechanical theoretical calculation was used in this work to determine the most probable defect type at the surface of a ZnO cluster. The proposed model represents well the semiconducting nature as well as the defects at the Z...

Quantum chemical (MNDo)caleulations have beenused toelucidate the molecular properties and structure - activity relationships of dihydropyridine (DHP) type calcium antagonists. There is a good corielation between the net atomic charges on various atoms of the 4 - phenyl ring of dihydropyridines and pharmacological activity. .Also, activity decreases with increasing free rotation of the phen...

Molecular modeling techniques were used to establish relationships between the molecular properties of 45 substituted phenylureas and their octanol/water partition coefficient (log P) and soil sorption normalized to organic carbon (Koc). Log P and Koc values were obtained from the literature. The molecular properties were calculated using MOPAC-MNDO molecular orbital methods. The OSAR models ba...

The Acetaldimine-Vinylamine tautomeric system has been studied by employing the MNDO semiempirical method. The imine structure was found to be energetically favorable, as indicated by the calculated heats of formation, Gibbs free energy, LUMO and HOMO, and charges. The substitution of F, Cl, CN, CH3, CF3, NO2 and BH2 at the α-position was found to affect the geometrical parameters. F and Cl sub...

Gas-phase acidities of 15 aliphatic carboxylic acids, X CH -,COOH, have been calculated using the MNDO method. Among the substituted groups exist the electron donor alkyl groups and electron acceptor halogens. The average error in acidity is within the experimental uncertainty of the data. Systematic errors have been found for the substituents which form internal hydrogen bondings. A reaso...