Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model.

摘要: Continuum solvent models have shown to be very efficient for calculating solvation energy of biomolecules in solution. However, order produce accurate results, besides atomic radii or volumes, an appropriate set partial charges the molecule is needed. Here, a produced by fluctuating charge model—the atom-bond electronegativity equalization method model (ABEEMσπ) fused into molecular mechanics used fit analytical continuum electrostatics generalized-Born calculations. Because provided ABEEMσπ can well reflect polarization effect solute induced solution, and rapid calculations energies been performed series compounds involving 105 small neutral molecules, twenty kinds dipeptides several protein fragments. The molecules computed with combination GB charge...