Calculation of Electrostatic Solvation Free Energy of Protein Molecules: Size Dependence and Error Evaluation of the Calculation Method

摘要

When protein and organic molecules are transferred from non-polar to polar solvent, the environments around the molecules greatly change. Therefore, solvation and desorvation effects play very important roles in bio-molecular processes such as protein folding, protein-protein association and protein binding to DNA Here, the electrostatic part of the solvation free energy, which still is a very hard task for computational study, are calculated based on continuum electrostatic model and the error of the calculation method was examined. Correlation among the energy and several protein properties are also investigated.