Most of the biological phenomena are influenced by intermolecular recognition and interaction. Thus, understanding the thermodynamics of biomacromolecule ligand interaction is a very interesting area in biochemistry and biotechnology. One of the most powerful techniques to obtain precise information about the energetics of (bio) molecules binding to other biological macromolecules is isoth...

the michelsen stability and multiphase flash calculation by direct minimization of gibbs free energy of the system at constant temperature and pressure, was used for systems containing gas hydrates. the solid hydrate phase was treated as a solid solution. the fugacities of all components of the hydrate phase were calculated as a function of compositions by the rearranged model of van der waals ...

in this study at first , an azo dye, 2,7- naphthalenediol, 2-[(4-bromophenyl)azo (bpand) as a ligand has been synthesized by addition of p-bromoaniline to the modified montomorillonite k10 clay. this ligand was characterized using 1h-nmr, uv-vis and ir spectroscopies. subsequently, its interaction with calf thymus deoxyribonucleicacid ,ct-dna was investigated in 5 mm phosphate buffer solution, ...

The interaction of histone H2B and dodecyl trimethyl ammonium bromide (DTAB) was studies via equilibrium dialysis method at two different temperatures, at pH 6.4 in phosphate buffer. The binding data were used to obtain the Gibbs free energy of interaction, which is interpreted in terms of a theoretical model based on the Wyman binding potential. The data were then used to obtain...

: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...

the thermodynamic functions such as enthalpy (h), gibbs free energy (g) and entropy (s) of serineand threonine amino acids were theoretically studied at different condition (solvents andtemperatures) by using gussian o3, software. first, the structural optimization of isolated serine andthreonine were done in the gas phase by using the hartree-fock (hf) level of theory with 3-21g, 6-31g and 6-3...

: in this work, different levels of theory containing hf, b3lyp, and mp2 with different basis sets such as 6-31g, 6-31g*, 6-311g, 6-311+g, 6-31+g*, 6-31+g are used to predict relative acidity constants of some aniline derivatives. three different kinds of radii containing uahf, bondi, and pauling are used to study how cavity forms change acidity constants. in all cases, dpcm model is used to si...

The present work is concerned with the development of a new algorithm for determination of the equilibrium composition of gaseous detonations. The elements balance equations, and the second law of thermodynamics (i.e., the minimization of the Gibbs free energy of products), are used to determine the equilibrium composition of the detonation products. To minimize the Gibbs free energy with tradi...