The fundamental law for protein folding is the Thermodynamic Principle: the amino acid sequence of a protein determines its native structure and the native structure has the minimum Gibbs free energy. If all chemical problems can be answered by quantum mechanics, there should be a quantum mechanics derivation of Gibbs free energy formula G(X) for every possible conformation X of the protein. We...

the doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. the am1, pm3, and pm6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. the enthalpy changes, gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...

The relationship between the binding of sodium n-dodecyl sulphate and protons to histone H1 has been investigated by equilibrium dialysis and titrimetry. The data cover the pH range 3.2-10 and surfactant concentrations up to 3.0×10-3 mol dm-3. A theoretical approach based on the binding potential concept of Wyman is presented and has been used to make estima...

zoanthamine-type alkaloids display a wide spectrum of biological effects. this study aimed to examine the inhibitory effects of norzoanthamine and its ten homologues of zoanthamine class on human fibroblast collagenase by modeling a three-dimensional structure of the ligands at collagenase using energy minimization, docking, molecular dynamics simulation and mm-pb/gbsa binding free energy calcu...

In this study, the mean-field Ising model, using the Bogolyubov inequality which has been obtained in the framework of the generalized statistical thermodynamics (GST), and is suitable for nonextensive systems, has been investigated. Generalized expressions for the mean-field magnetization and free energy have been established. These new results have been verified by the fact that they transfor...

the interaction of fe2+ ion with pyrazole was theoretically studied by gussian 03, software at hf/(lanl2dz+6-31g) and hf/ (lanl2dz+6-31g (d)) levels in gas phase and solution. in this study acompartion between optimized structures of pyrazole molecule in aspect of thermodynamicparameters such as enthalpy (h°), gibbs free energy (g°) and entropy (s°) in presence of metallic ion(fe2+), was perfor...

In this paper we translate Talagrand’s solution of the K-sat model at high temperature into the language of asymptotic Gibbs measures. Using exact cavity equations in the infinite volume limit allows us to remove many technicalities of the inductions on the system size, which clarifies the main ideas of the proof. This approach also yields a larger region of parameters where the system is in a ...

the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...