Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Scaled particle theory, cavity formation free energy calculation

An entropic approach to the calculation of the free energy of cavity formation proceeds from the scaled particle theory (SPT). The free energy of the formation of a spherical cavity in a solvent, AGca , can be calculated proceeding within the framework of SPT as follows... [Pg.648]

A hybrid approach of the extended scaled particle theory (SPT) and the Poisson-Boltzmann (PB) equation for the solvation free energy of non-polar and polar solutes has been proposed by us. This new method is applied for the hydration free energy of the protein, avian pancreatic polypeptide (36 residues). The contributions form the cavity formation and the attractive interaction between the solute and the solvent to the solvation free energy compensate each other. The electrostatic conffibution is much larger than other terms in this hyelration free energy, because hydrophilic residues are ionized in water. This work is the first step toward further applications of our new method to free energy difference calculation appeared in the stability analysis of protein. [Pg.381]


See other pages where Scaled particle theory, cavity formation free energy calculation is mentioned: [Pg.327]    [Pg.52]    [Pg.52]   
See also in sourсe #XX -- [ Pg.146 ]




SEARCH



Cavity energy

Cavity formation

Cavity formation energies

Cavity theory

Energy scales

Formation energy

Free calculation

Free energy calculating

Free energy calculations

Free energy formation

Free formation

Free theory

Free-particle

Particle calculated

Particle energy

Particle formation

Particle scale

Particle theory

Scale formation

Scale-free

Scaled energy

Scaled particle theory

Scaled particle theory, cavity formation free

Scaled-particle theory, cavity free

Scaled-particle theory, cavity free energy

Scaling theory

Scaling/ scaled particle theory

Theories particle theory

Theory calculation

© 2024 chempedia.info