glipizide has been found to form inclusion complexes with β-cyclodextrin (β-cd) in solution and in solid state. the present study was undertaken to determine a suitable method for scaling up glipizide-β-cd inclusion complex formation and to evaluate the effect of some parameters on the efficiency of complexation. the solid inclusion complexes of glipizide and β-cd were prepared at a molar ratio...

The geometries, relative energies and spectroscopic properties of a range of D-gluconate complexes of uranyl(VI) are studied computationally using density functional theory. The effect of pH is accommodated by varying the number of water and hydroxide ligands accompanying gluconate in the equatorial plane of the uranyl unit. For 1 : 1 complexes, the calculated uranyl ν(asym) stretching frequenc...

Protein-protein interactions dominate all major biological processes in living cells. We have developed a new Monte Carlo-based simulation algorithm to study the kinetic process of protein association. We tested our method on a previously used large benchmark set of 49 protein complexes. The predicted rate was overestimated in the benchmark test compared to the experimental results for a group ...

Cationic lipid-DNA complexes, often referred to as lipoplexes, are formed spontaneously in aqueous solutions upon mixing DNA and liposomes composed of cationic and nonionic lipids. Understanding the mechanisms underlying lipoplex formation, structure and phase behavior is crucial for their further development and design as non-viral transfection vectors in gene therapy. From a physical point of...

In order to simulate the conformational changes occurring when a protein interacts with its receptor, we firstly evaluated the structural differences between the experimental unbound and bound conformations for selected proteins and created theoretical complexes by replacing, in each experimental complex, the protein-bound with the protein-unbound chain. The theoretical models were then subject...

Bisphosphonates (BPs) are the most widely used and effective treatment for osteoporosis and Paget's disease. Non-nitrogen containing BPs (non-N-BPs), namely etidronate, clodronate, tiludronate, as well as nitrogen containing BPs (N-BPs), namely pamidronate, alendronate, ibandronate, risedronate, zoledronate and minodronate have been launched on the market to date. N-BPs act by inhibiting the en...

Cation-π interactions were systematically investigated for the adsorption of H+ and alkali metal cations M+ to pyrene by means of Møller-Plesset perturbation theory (MP2) and density functional theory (DFT). The main aims were to determine the preferred adsorption sites and how the microhydration shell influences the adsorption process. The preferred adsorption sites were characterized in terms...

The paper combines original concepts about eco-energetic systems, in a transdisciplinary sustainable context. Firstly, it introduces the concept of M.E.N. (Mega-Eco-Nega-Watt), the eco-energetic paradigm based on three different but complementary ecological economic spaces: the Megawatt as needed energy, the Ecowatt as ecological energy, and the Negawatt as preserved energy. The paper also deal...