The Sinano~lu solvent effect method is here modified to include the exchange-overlap three-body SCF term in addition to the usual triple-dipole term. This is accomplished using an analytical fit which gives a better picture of short range non-additive interactions. The application of this modified model to the dimers (4He)~, (aHe)2 and ~He-4Hc in a liquid ~He environment leads to the lowering o...

The development and parameterization of a solvent potential of mean force designed to reproduce the hydration thermodynamics of small molecules and macromolecules aimed toward applications in conformation prediction and ligand binding free energy prediction is presented. The model, named SGB/NP, is based on a parameterization of the Surface Generalized Born continuum dielectric electrostatic mo...

The extended Hildebrand solubility parameter approach is used to estimate the solubility of nabumetone in binary solvent systems. The solubility of nabumetone in various dioxane-water mixtures was analyzed in terms of solute-solvent interactions using a modified version of Hildebrand-Scatchard treatment for regular solutions. The solubility of nabumetone in the binary solvent, dioxane-water sho...

The effect of a 14-day administration of FK-506 at 1 or 3 mgflcg ofi plasma lipids and myocardial energy and glucose metabolism in rats was investigated. FK-506 increased the level of blood glucose in rats when given daily at an oral dosage of 3 mgrkg for 14 days. T?ie plasma ]evel of total cholesterol was significantly increased by F}(-506 at either 1 or 3 mgXkg, whereas that of triglyceride w...

Acetic acid is the most widely used aliphatic carbonic acid used as a reaction partner during the manufacture of acetic acid esters, or employed as a solvent in the production of cellulose acetate. Although acetic acid and water do not form any azeotrope, use of simple distillation to separate these two components is still not practical due to its high energy consumption rate. In this work, som...

The extended Hildebrand solubility parameter approach is used to estimate the solubility of satranidazole in binary solvent systems. The solubility of satranidazole in various dioxane-water mixtures was analyzed in terms of solute-solvent interactions using a modified version of Hildebrand-Scatchard treatment for regular solutions. The solubility of satranidazole in the binary solvent, dioxane-...

Terpolymer raspberry vesicles contain domains of different chemical affinities. They are potential candidates as multi-compartment cargo carriers. Their efficacy depends on their stability and load capacity. Using a model star terpolymer system in an aqueous solution, a dissipative particle dynamic (DPD) simulation is employed to investigate how equilibrium aggregate structures are affected by ...

We elucidate here the mechanism for the reaction of molecular oxygen with palladium-hydride complexes in toluene using quantum mechanics (B3LYP/LACVP** with the PBF polarizable continuum solvent model) for ((−)sparteine)Pd(H)OAc. Here we focus specifically on two classes of pathways: (1) those proceeding through Pd and (2) those involving direct insertion of oxygen into the Pd−H bond. In partic...

The conformational preferences of benznidazole were examined through the application of DFT, PCM and QTAIM calculations, whose results were compared with crystallography data. The geometries were fully optimized with minimum potential energy surface by means of the Relaxed Potential Energy Surface Scan (RPESS) at AM1, followed by the B3LYP/6-311++G(d,p) theoretical level. As a result, the s-cis...

enzymes catalyze many biological reactions. the rates of chemical reaction in the presence ofenzymes are, in some cases, accelerated more than 10 orders of magnitude relative to thecorresponding rates in solution.in this paper a comparison between optimized structures of two enzyme molecules in aspect ofenergy and dipole moment in different conditions including presence of metallic ion, without...