Computer assisted quantitative structure-activity studies using comparative molecular field analysis (CoMFA) were performed on a series of alkylamides that induce cell differentiation. The series included alkylformamides, alkylacetamides, alkylureas, and substituted hexyl analogues of acetamide. The biological activity studied for correlation with structure was the ability of each compound to i...

in this research, we report the results of dft calculations using xc-hybrid functional, b3lyp and employ nbo interpretation to investigate the stereoelectronic effects. electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. factors determining the thermodynamically stable molecular struct...

The Ruedenberg type formula relating the total molecular energy to the sum of orbital energies is examined by using SCC-MO and ab initio D Z M O eigenvalues. Comparison with rigorous ab initio D Z energy expectation values indicates that Ruedenberg 's formula in its original form can not provide semiquantitative information on molecular energetics. Much more promissing in this respect is the el...

The aim of the study was to synthesize 4-Coumarinyl-4-nitrobenzoate and detect its experimental theoretical properties. synthesized using by nucleophilic adduction-separation reaction aroyl compounds. In this context 4-coumarinyl 4-nitrobenzoate compound has been characterized both experimentally theoretically quantum chemical calculations spectral techniques. Quantum such as molecular geometry...

Simulated annealing methods have been used with the effective fragment potential to locate the lowest energy structures for the water clusters (H2O)n with n=6, 8, 10, 12, 14, 16, 18, and 20. The most successful method uses a local minimization on each Monte Carlo step. The effective fragment potential method yielded interaction energies in excellent agreement with those calculated at the ab ini...

A set of forty one substituted 2-phenyl-benzimidazole with anti allergic activity against IgE was subjected to three dimensional quantitative structure activity relationship studies through recently introduced knearest neighbor molecular field analysis with step wise forward-backward as variable selection method to study the correlation between the molecular properties and the In-vitro IgE acti...

The wetting of water on corrugated and flat hexagonal boron nitride (h-BN) monolayers on Rh(111) is studied within a hybrid quantum mechanics/molecular mechanics (QM/MM) approach. Water is treated by QM methods, whereas the interactions between liquid and substrate are described at the MM level. The electrostatic properties of the substrate are reproduced by assigning specifically generated par...

BACKGROUND Intermedilysin (ILY) is a human-specific cytolysin secreted from Streptococcus intermedius. In this study, the dynamic structure of ILY, StreptolysinO (SLO) and their 12mer substituted mutants for 500 ps was analyzed. Several parameters, such as dipole moment and electrostatic potential, were determined to elucidate the molecular mechanism of membrane binding. MATERIALS AND METHODS...