in this research at the first metoprolol drug and its fullerene derivative were optimized. natural bond orbital (nbo), nuclear indepndent chemical shift (nics) and finally ir calculations, for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical...

We performed studies of fluctuating charge, fluctuating dipole, and combined models for substituted benzenes and concluded that dipoles are necessary to avoid errors in important cases. Force fields incorporating fluctuating dipoles for alanine, serine, and phenylalanine were developed that accurately reproduce both relative conformational energies and cooperative many-body energies as given by...

The inhibition effect of N-(8-bromo-3H-phenoxazin-3-ylidene)-N,N’-dimethylaminium (DPhDMA) on the corrosion behavior of mild steel in 1.0 M HCl solution has been studied. Weight loss measurements, potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) and quantum chemical calculations were used in this study. Electrochemical results revealed that DPhDMA is an effective mixed...

The influence of cation-π interactions on the strength and nature of intramolecular O...H hydrogen bond has been investigated by quantum chemical calculations in orthohydroxy benzaldehyde (HBA) compound. Ab initio calculations have been performed at MP2/6-311++G** level of theory. Vibrational frequencies and physical properties such as chemical potential and chemical hardness of these compounds...

In this research, the physico-chemical water quality parameters and the effect of climate changes onwater quality is evaluated. During the observation period (5 months) physico-chemical parameterssuch as water temperature, turbidity, saturated oxygen, dissolved oxygen, pH, chlorophyll-a, salinity,conductivity, and concentration of total nitrogen (nutrient level) as main pollutant factor have be...

in this research at the first enalapril drug and its fullerene derivative were optimized. nbo calculations and nmr for the complexes were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical potential (µ ), chemical hardness (η), the coefficients of hybrid bonds (π,...

objective(s): first principles calculations were performed to study four multiple sclerosis drugs namely, ampyra, fingolimod, mitoxantrone and eliprodil in gas and liquid phases using density functional theory (dft). computational chemistry simulations were carried out to compare calculated quantum chemical parameters for ampyra, fingolimod, mitoxantrone and eliprodil. materials and methods: al...

In this research at the Adenine tautomers and their fullerene derivatives were optimized. NBO calculations and NMR for the tautomers and their Fullerene derivatives were carried out at the B3lyp/6-31G*quantum chemistry level. The core and the valence electrons of atoms were compared. Other cases examined in this study, resonance energy, chemical potential (µ ),...

more recently medical chemistry research has been focused on proteins that drive and controlcell cycle progression. among them, the cyclin dependent kinases (cdk’s) are a group ofserine/threonine kinases, which rule the transition between successive stages of the cell cycle. theactivity of cdk’s is regulated by multiple mechanisms, including binding to cyclins, which is a broadclass of positive...

at the present study, different properties of sarin with the formula [(ch3)2cho]ch3pof was studiedin gas phase. geometrical optimizations of sarin, single point calculation, nmr and electricalparameters were carried out in gas phase with the hartee -fock method coupled to 6-31g* basis setsfor all atoms. the results obtained from a comparison between tables and charts came up fordiscussion and a...