the binding data for interaction of a homologous series of n-alkyl sulfates with alkyl chainlengths from c8 to c12 with insulin were analyzed on basis of hill equation for two classes ofbinding sites .the intrinsic gibbs free energies were calculated and resolute on basis ofelectrostatic and hydrophobic contributions the estimation of these contributions reveals themajor role of electrostatic i...

using gaussian 03, software the thermodynamic functions such as gibbs free energy, g, enthalpy, h, and entropy, s, of alanine and valine amino acids were theoretically studied at different solvents. first, the density functional theory (b3lyp) level with 3-21g, 6-31g and 6-31+g basis sets were employed to optimization of isolated alanine and valine amino acids in the gas phase. moreover, vib...

the reaction of ch₃nh₂ with o₂ on the singlet potential energy surfaces (pes) was carried out using the b3lyp, ccsd(t) and g3b3 theoretical approaches along with 6-311++g(3df,3pd) basis set. the suggested mechanism for the title reaction consists of one pre-reactive complex. from the pre-reactive complex, nine types of products, ch2nh+h2o2, ch3nh+ooh, nh2cho+h2o, ch2nho+h2o, nh3+hcooh, ch2nh+h2...

Human serum albumin (HSA) is the most abundant protein in the blood plasma. Molecular dynamics simulations of subdomain IIA of HSA and its complex with salicylic acid (SAL) were performed to investigate structural changes induced by the ligand binding. To estimate the binding affinity of SAL molecule to subdomains IB and IIA in HSA protein, binding free energies were calculated using the Molecu...

Using Gaussian 03, software the thermodynamic functions such as Gibbs free energy, G, Enthalpy, H, and Entropy, S, of Alanine and Valine amino acids were theoretically studied at different solvents. First, the Density Functional Theory (B3LYP) level with 3-21G, 6-31G and 6-31+G basis sets were employed to optimization of isolated Alanine and Valine amino acids in the gas phase. Moreover, Vib...

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...

The thermodynamic functions such as enthalpy, H°, Gibbs free energy, G°, and entropy, S°, of Arginine and Lysine amino acids were theoretically studied at different polar solvents by using ²Gaussian o3², software. First, the structural optimization of isolated Arginine and Lysine were done in the gas phase by applying the Density Functional Theory (B3LYP) level ...

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...

Chemical denaturation and thermal denaturation of13-lactoglobulin A (f3 — lgA) in the absenceand presence of various concentrations sugar osmolytes and polyols were measured bymonitoring changes in the absorption coefficients at pH 2.0. It has been observed that AGD°(H20), (Gibbs free energy change in absence of denaturant at 25 °C) of f3-1gA in the presenceof 10% (w/v) Trehalose, Sucrose, Sorb...

In recent work, thermal energy gaps. AE, it °PUPS gas, Ana; Gibbs free energy gaps, AG.,, between singlet(s) and triplet 0) states of 5.12C3H2C, I m (4 N. P. As and Sb) were calculated and compared with thoseanalogues. MC2113C, (M= CIL N. P. As and Sb) at B3LYIE6-311-NG" level of theory. Our itself showedthat Gibbs free energy gaps. AG, for l uu and 1 p are less than IS and I's, respectively. I...