| 초록 |
A theoretical approach to the treatment of solute-solvent interactions is described. With the development of the continuum electrostatics model for proteins, it has become routine to calculate and display the electrostatic potential of protein structures by analytically solving the Poisson-Boltzmann equation for solute molecules that have complex shapes and charge distribution. To calculate of the total electrostatic energy of a macromolecular system is involved to solvation energies of individual molecules, binding energies, and energies associated conformational change. We demonstrate that classical electrostatics have proved to be a successful quantitative tool yielding accurate descriptions of electrostatic potentials, diffusion limited processes, pH-dependent properties of proteins, ionic strength-dependent phenomena, and the solvation free energy of organic molecules. |
