The affinity of guanidinium and Cu(II) containing hosts for polycarboxylate guests is studied in water by using UV-visible spectroscopy and isothermal titration calorimetry. By combining a Cu(II) coordination site and a diguanidinium moiety around a single scaffold it is found that the Gibbs free-energy release upon binding is greater than could be expected based on the sum of the free energy r...

The amount of water-accessible-surface-area, WASA, buried upon protein–protein association is a good measure the non-covalent complex stability in water; however, dependence binding Gibbs free energy change WASA proves to be not trivial. We assign precise physicochemical role thermodynamics and perform close scrutiny contributions favoring those contrasting association. analysis indicates that ...

the antidiuretic effect of arginine vasopressin (avp) is mediated by the vasopressin v2 receptor. the docking study of avp as a ligand to v2 receptor helps in identifying important amino acid residues that might be involved in avp binding for predicting the lowest free energy state of the protein complex. whereas previous researchers were not able to detect the exact site of the ligand-receptor...

palladium (ii) coordination complexes catalyze the reaction of alcohols with ketones to yield ethers. during the catalytic cycle, the alcohol adds selectively to the β-carbon (anti-markovnikov). in this work, mechanism and kinetics for the reaction of methanol with methyl vinyl ketone (mvk), being catalyzed by pd, has been theoretically investigated in detail. using quantum mechanical approach,...

Mutations in the ergosterol biosynthesis gene 11 (ERG11) of Candida albicans have been frequently reported in fluconazole-resistant clinical isolates. Exploring the mutations and their effect could provide new insights into the underlying mechanism of fluconazole resistance.  Erg11p_Threonine285Alanine (Erg11p_THR285ALA), Erg11p_Leucine321Phenylalanine (Erg11p_LEU321PHE) and Erg11p_Serine457Pro...

Modeling and optimization of synthesis gas production via the non-catalytic partial oxidation of methane (NCPO) were studied by minimizing of Gibbs free energy, and comparison studies were carried out to analyze the mechanism of syngas production. For this purpose, concentrations of CO2 and H2O in the feed were optimized in specified pressure and temperature, such that the hydrogen to carbon mo...