Conformational analysis of 2,6-dideoxy-2-halo-alpha-L-hexopyranoses (compounds 1-11) has been performed by molecular mechanics and molecular orbital calculations including solvation effects. The numerical results obtained and those obtained from the electrostatic potential calculation have been used together to interpret theoretically the influence of the introduction of the halogen atom at the...

ABSTRACT. In this research, theoretical and experimental investigation was performed on the structural spectral data of aminothiophenol isomers. The electronic structure analyses were by density functional theory at B3LYP level with LanL2DZ basis set in gas phase isolated compounds ground state. Potential energy distribution analysis to determine assignments vibration bands. Experimental spectr...

hydrogen is considered as a unique choice for future world’s resources. the important parameter in the process of hydrogen production is the value of reduction potential for the used catalyst, in direct contact with consumed energy in process. the application of computational methods to design and modify molecular catalysts is highly regarded. this study sought to explore density functional the...

The development of an adequate immune response against pathogens is mediated by molecular interactions between different cell types. Among them, binding of antigenic peptides to the Major Histocompatibility Complex (MHC) molecule expressed on the membrane of antigen presenting cells (APCs), and their subsequent recognition by the T cell receptor have been demonstrated to be crucial for developi...

the one-dimensional model of lippincott and schroeder for hydrogen bond has been re-examined and it has been shown that o-h bond distance depends on repulsive van der waals and attractive electrostatic potentials.it has been shown that constant b in the van der waals repulsion potential is not transferable to all hydrogen bonds. the possibility of obtaining the semi-empircal parameters in the l...

To provide a new idea for drug design, a computational investigation is performed on chymase and its novel 1,4-diazepane-2,5-diones inhibitors that explores the crucial molecular features contributing to binding specificity. Molecular docking studies of inhibitors within the active site of chymase were carried out to rationalize the inhibitory properties of these compounds and understand their ...

The influence of the local anesthetic lidocaine on electrostatic properties of a lipid membrane bilayer was studied by molecular dynamics simulations. The electrostatic dipole potential, charge densities, and orientations of the headgroup angle have been examined in the presence of different amounts of charged or uncharged forms of lidocaine. Important changes in the membrane properties caused ...

An electrostatics-based approach has been proposed for probing the weak interactions between lone pair containing molecules and π deficient molecular systems. For electron-rich molecules, the negative minima in molecular electrostatic potential (MESP) topography give the location of electron localization and the MESP value at the minimum (Vmin) quantifies the electron-rich character of that reg...