Protein folding dynamics is often described as diffusion on a free energy surface considered as a function of one or few reaction coordinates. However, a growing number of experiments and models show that, when projected onto a reaction coordinate, protein dynamics is sub-diffusive. This raises the question as to whether the conventionally used diffusive description of the dynamics is adequate....

the stacking mechanism of the 1h-4h proton transfer in 4-pyridone, 4-pyridinthione and p-aminopyridineare constructed. for quantitative description of this process by means of the quamtumchemicalmethod density functional theory (dft) the activation energy (

A general formalism for the calculation of cavitation energies in the framework of the scaled particle theory has been implemented in the Polarizable Continuum Model (PCM), contributing to the nonelectrostatic part of the molecular free energy in solution. The solute cavity and the solvent molecules are described as hard spherocylinders, whose radius and length are related to the actual molecul...

Dimerization process is essential for producing copolymers. The features of dimerization process like thermal-oxidative degradation should be well known to reach maximum efficiency and a superior reactor design. Also, the degradation mechanism of biodegradable polymers is important during sterilization processes. Thermal-oxidative degradation of PGA, PLLA, and their binary copolymers was invest...

in this study, kinetics and mechanism of the sulfur dioxide adsorption on the single-walled carbon nanotubes (cnt) are investigated. three single-walled carbon nanotubes, including the armchair (6,6), chiral (6,5) and zigzag (6,0) cnts were chosen as the models and the different orientations of so2 molecule relative to the cnt axis were considered. the b3lyp functional within the 6-31g(d) basis...

Equation of state for partially ionized carbon at temperatures T & 10 K is calculated in a wide range of densities, using the method of free energy minimization in the framework of the chemical picture of plasmas. The free energy model includes the internal partition functions of bound species. The latter are calculated by a self-consistent treatment of each ionization stage in the plasma envir...

Pyrolysis is an applicable method that has been widely used to recover hydrocarbons from Used Lubricating Oil (ULO). However, large-scale application of this approach has been limited by its noticeably energy and time consuming nature. In the present research, it has been attempted to modify the energy and time requirements of ULO pyrolysis using the catalytic effects of metal oxide nanoparticl...

Mitogen-activated protein (MAP) kinase-mediated phosphorylation of specific residues in tyrosine hydroxylase leads to an increase in enzyme activity. However, the mechanism whereby phosphorylation affects enzyme turnover is not well understood. We used a combination of fluorescence resonance energy transfer (FRET) measurements and molecular dynamics simulations to explore the conformational fre...

A palladium composite membrane was prepared via electroless plating technique using organic-inorganic method during activation process. The ceramic support surface was modified by two TiO2-boehmite and one γ-alumina layers to avoid Pd penetration in support pores. Thin and defect-free Pd composite membrane was obtained by creating a relative smoothness on the ceramic support and using Pd nanopa...