نتایج جستجو برای: enthalpy of binding

تعداد نتایج: 21195297  

Density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of Zn2+ ion adsorbed on the available sites of a silicate MEL-type adsorbent. B3LYP and MP2 were used in combination with the 6-31G*, 6-31+G*, LanL2DZ, 6-311+G*, and Def2-TZVP basis sets. The zinc cation was found to preferentially occupy the 6MR sites followed b...

Journal: :iranian chemical communication 0
mehdi ghambarian iran polymer and petrochemical institute zahra azizi karaj branch, islamic azad university mohammad ghashghaee iran polymer and petrochemical institute

density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of zn2+ ion adsorbed on the available sites of a silicate mel-type adsorbent. b3lyp and mp2 were used in combination with the 6-31g*, 6-31+g*, lanl2dz, 6-311+g*, and def2-tzvp basis sets. the zinc cation was found to preferentially occupy the 6mr sites followed b...

Journal: :The journal of physical chemistry. A 2006
Aimee Clements Michael Lewis

Intermolecular interactions involving aromatic pi-electron density are widely believed to be governed by the aromatic molecular quadrupole moment, Theta(zz). Arene-cation binding is believed to occur primarily with negative Theta(zz) aromatics, and arene-anion binding is believed to occur largely with positive Theta(zz) aromatics. We have performed quantum mechanical computations that show the ...

Journal: :journal of physical & theoretical chemistry 2005
m. keshavarz k. zare m. akbarzadeh m.r khoshchehreh a.f.b mahdavi

in the present work, the interaction of three water soluble porphyrins, tetra (p-trimethyle) ammoniumphenyl porphyrin iodide (tapp) as a cationic porphyrin, tetra sodium meso-tetrakis (p-sulphonatophenyle) porphyrin (tspp) as an anionic porphyrin and manganese tetrakis (p-sulphonato phenyl)porphinato acetate (mntspp) as a metal porphyrin, with dna have been studied by isothermaltitration microc...

2006
Daumantas Matulis Matthew Todd

Microcalorimetry is an excellent method of determining the thermodynamics of ligand–protein binding in solution, because the signal being measured is the observed binding enthalpy (Db-obsH [Editors’ note: this term can also be written DHobs or DbHobs as seen elsewhere in this book]), which is free of any model assumptions. The affinity (DbG) can be computed from the shape of a binding curve, an...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه شیراز - دانشکده علوم 1391

in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...

Journal: :journal of sciences, islamic republic of iran 2011
g. rezaei behbehani

effects of ?-cyclodextrin, ?cd, on refolding of lysozyme was investigated at ph 12 employing isothermal titration calorimetry (itc) at 300k in 30mm tris buffer solution. ?cd was employed as an anti-aggregation agent and the heats obtained for lysozyme+?cd interactions are reported and analyzed in terms of the extended solvation model. it was indicated that there are two sets of identical and no...

A.F.B Mahdavi K. Zare M. Akbarzadeh M. Keshavarz M.R khoshchehreh

In the present work, the interaction of three water soluble porphyrins, tetra (p-trimethyle) ammoniumphenyl porphyrin iodide (TAPP) as a cationic porphyrin, tetra sodium meso-tetrakis (p-sulphonatophenyle) porphyrin (TSPP) as an anionic porphyrin and manganese tetrakis (p-sulphonato phenyl)porphinato acetate (MnTSPP) as a metal porphyrin, with DNA have been studied by isothermaltitration microc...

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