in this study, the ashes of poplar tree leaves are applied as an efficient, accessible and inexpensive biosorbent for the removal of heavy metals pb2+ and cu+2 in aqueous solutions. in the adsorption processes, the success of the ions removal highly depends on the level of several experimental factors such as ph, contact time, adsorbent dosage and temperature. therefore, a genuine statistical e...

Vinblastine is an important anticancer agent known to diminish microtubule assembly. Ab initio calculations are applied to examine the structural properties and different energies of vinblastine-tubulin complex in different dielectric constants and temperatures. The aims of this work are discovery the best optimized structure and thermodynamic properties of vinblastine-tubulin complex ...

Due to the rapid progress in genome analysis, complete genome sequences of many organisms become available. Now proteins are the next target for intensive study, as evidenced by the emerging fields such as structural genomics and proteome analysis. In order to elucidate molecular function of proteins, we need to have knowledge of their amino acid sequence and structure. The sequence and structu...

Allostery pervades macromolecular function and drives cooperative binding of ligands to macromolecules. To decipher the mechanisms of cooperative ligand binding it is necessary to define at a microscopic level the structural and thermodynamic consequences of binding of each ligand to its allosterically coupled site(s). However, dynamic sampling of alternative conformations (microstates) in allo...

the molecular geometry of complex of adenine with 8 water molecules was calculated with hartree-fock (hf). the standard 6-31g(d) basis set has been employed. the existence of c-h…o hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. we optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...

in this study some thermodynamic parameters including freezing point, boiling point and the vapor pressure of urmia lake salt water were investigated as some important environmentally monitored physicochemical properties of urmia lake. in this regard salt concentration is chiefly responsible for the modification of the thermodynamic properties of urmia lake water which affects its overall envir...

Nonsteroidal anti-inflammatory drugs (NSAIDs) are widely used for the treatment of pain, fever and inflammatory diseases such as rheumatoid arthritis and osteoarthritis. A series of direct analogues of flurbriprofen [4’-methylbiphenyl-2-(substituted phenyl) carboxamide derivatives] have been reported as novel anti-inflammatory agent. In order to gain further insights into the structural require...

Thiophene and sulfonamide derivatives serve as biologically active compounds, used for the manufacture of large numbers new drugs. In this study, 11 selected thiophene were computed their geometric parameters, such hyperpolarizability, chemical hardness (ƞ), electronic potential (μ), electrophilicity index (ω), ionization (I), electron affinity (A). addition, FT-IR UV-Vis spectra also simulated...

the thermodynamic functions such as enthalpy (h), gibbs free energy (g) and entropy (s) ofpyrazole was theoretically studied at 5 different temperatures 25, 30, 35, 40 and 45°c by usinggussian o3, software. first, the structural optimization of isolated pyrazole was done in the gas phaseby appling the density functional theory (b3lyp) level with 3-21g, 6-31g and 6-31+g(d) basissets. moreover, v...