accurate quantum chemical computations based on density functional theory (dft) were performed on the series of 2-(4-(naphthalen-2-yl)-1,2,3-thiadiazol-5-ylthio)-n-acetamide (tta) derivatives. the local reactivity of the acetamide derivatives as anti-hiv drugs were studied in terms of fukui functions in the framework of dft. the results based on the basis set superposition error (bsse) correcti...

Situations of a functional predictor paired with a scalar response are increasingly encountered in data analysis. Predictors are often appropriately modeled as square integrable smooth random functions. Imposing minimal assumptions on the nature of the functional relationship, we aim at estimating the directional derivatives and gradients of the response with respect to the predictor functions....

Transient precursor states are often experimentally observed for molecules adsorbing on surfaces. However, such precursor states are typically rather short-lived, quickly yielding to more stable adsorption configurations. Here we employ first-principles calculations to systematically explore the interaction mechanism for benzene derivatives on metal surfaces, enabling us to selectively tune the...

tyrosinase is a multifunctional copper-containing enzyme. it can catalyze two distinct reactions of melanin synthesis and benzaldehyde derivatives, which are potential tyrosinase inhibitors.  to find the relationships between charge distributions of benzaldehyde and their pharmaceutical behavior, the present study aimed at investigating nuclear quadrupole coupling constants of quadrupolare nucl...

background : thymol and carvacrol have previously demonstrated larvicidal activity against aedes aegypti (diptera: culicidae). in view of this fact, it was of our interest to obtain synthetic derivatives and evaluate their larvicidal ac­tivity on ae. aegypti larvae. methods : structural modifications were performed on thymol and carvacrol in an effort to understand the functional groups necessa...

An< accurate, stable and very fast corner finder (for feature based vision) has been developed', based on a novel definition of corners, using:no image derivatives. This note describes the algorithm and the results obtained from its use.

Tyrosinase is a multifunctional copper-containing enzyme. It can catalyze two distinct reactions of melanin synthesis and benzaldehyde derivatives, which are potential tyrosinase inhibitors.  To find the relationships between charge distributions of benzaldehyde and their pharmaceutical behavior, the present study aimed at investigating nuclear quadrupole coupling constants of quadrupolare nucl...