A screened electrostatic potential model of hydration for conformational analysis of biomolecules.
A screened electrostatic potential model of hydration which could avoid the time consuming Monte-Carlo procedures is derived from the study of the dielectric effect of a water molecule in the vicinity of two charges. It is shown that the molecular dielectric constant depends on the distance, sizes and signs of the interacting charges. The model is used to evaluate the hydration energy of the tetrapeptide (TYR-GLY-GLY-PHE) conformations. Results are in good agreement with Monte-Carlo calculations.
D008433:Mathematics; D008956:Models, Chemical; D009010:Monte Carlo Method; D009842:Oligopeptides; D011487:Protein Conformation; D014867:Water
D009842:Oligopeptides; D014867:Water