In the present study, combined experimental and computational study on molecular vibrations of free sulfadiazine has been reported. The theoretically possible stable conformers of free sulfadiazine molecule in electronically ...

Raman spectra of kyotorphin [L-Tyr-L-Arg] and D-Kyotorphin [L-Tyr-D-Arg] dipeptides in water and heavy water solutions are reported for the first time in the 1800-200 cm(-1) range. Vibrational assignments have been made ...

The theoretically possible stable conformers of niflumic acid (NFA) molecule in electronic ground state were investigated by means of potential energy surface scan and thermochemistry calculations carried out at room ...

The combined experimental and theoretical study on molecular vibrations of isoniazid (INH) were reported by using density functional (DFT) method to determine the geometric and vibrational characteristics of INH with the ...

In this study the molecular structure and vibrational spectra of Zn(2,2′-bipyridine)X2 (X = Cl and Br) complexes were studied in their ground states by computational vibrational study and scaled quantum mechanical (SQM) ...

The perturbations induced by melittin and cholesterol on the molecular organization of dimyristoyl-l-α-phosphatidylcholine (DMPC) bilayers, depending on the temperature and concentrations of both melittin and cholesterol, ...

Normal coordinate analysis was performed on the vibrational spectra data of quinoline and the force field parameters of the free molecule were determined by the refinement of the corresponding parameters of benzene and ...

The molecular structure and vibrational spectra of zinc (II) halide complexes of nicotinamide (ZnX2(NIA)2; X=Cl or Br; NIA=Nicotinamide) were investigated by computational vibrational study and scaled quantum mechanical ...

Using a method of the theoretical conformational analysis, a conformational dynamics of the side chains of the amino acid residues of peptide T, a competitor of the human immuno-deficiency virus in the binding to human T ...

A normal mode analysis was carried out for 3-aminopyridine using force field refinement method together with ab-initio (4-31G∗) and semiempirical (AM1) quantum chemical calculations. The initial force field parameters of ...