most of the biological phenomena are influenced by intermolecular recognition and interaction. thus, understanding the thermodynamics of biomacromolecule ligand interaction is a very interesting area in biochemistry and biotechnology. one of the most powerful techniques to obtain precise information about the energetics of (bio) molecules binding to other biological macromolecules is isothermal...

the vasopressin v2 receptor belongs to the large family of the g-protein coupled receptors and is responsible for the antidiuretic effect of the neurohypophyseal hormone arginine vasopressin (avp). based on bioinformatic studies it seems that ala300 and asp297 of the v2 vasopressin receptor (v2r) are involved in receptor binding. ala300glu mutation resulted in lower energy while asp297tyr mutat...

First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...

In this work calculation of energetics of transition metal surfaces is presented. The tight-binding model is employed in order to calculate the energetics. The tight-binding basis set is limited to d orbitals which are valid for elements at the end of transition metals series. In our analysis we concentrated on electronic effects at temperature T=0 K, this means that no entropic term will be pr...

 The two-dimensional structure of graphene, consisting of an isotropic hexagonal lattice of carbon atoms, shows fascinating electronic properties, such as a gapless energy band and Dirac fermion behavior of electrons at fermi surface. Anisotropy can be induced in this structure by electrochemical pressure. In this article, by using tight-binding method, we review anisotropy effects in the elect...

background dermatophytosis is a cutaneous fungal infection with a worldwide occurrence. in dermatophyte infections, the release of keratinocyte cytokines, in the presence of dermatophyte antigens, causes an acute phase response; subsequently, the acute-phase proteins are produced by hepatocytes. mannose–binding lectin (mbl), an acute-phase protein, also acts as a kind of pattern recognition rec...

KAl(SO4)2.12H2O is found to efficiently and heterogeneously catalyze the one-pot three-component reaction of 2-(nitromethylene)imidazolidine, malononitrile and aldehydes under mild conditions to afford the corresponding tetrahydroimidazo[1,2-a]pyridine in good yields and short reaction times. Docking  study  of  some  compounds  in  the  active  site  of  α-glucosidase demonstrated  that  these...

For nearly 100 years, the extraordinary catalytic power of enzymes has fascinated biochemists (1). In a recent article in this Journal, Splittgerber (2) analyzed several ofthe factors by which enzymes are thought to effect catalysis, including proximity and orientation effects, substrate strain, acidbase catalysis, and nucleophilic catalysis. Here we will discuss the fundamental role that the f...