Method for a geometrically accurate model of solute-solvent interactions using implicit solvent

摘要

Methods of obtaining directional information of a solvent-accessible surface of an atom or molecule are described. Also disclosed are methods for simulating the kinetic behavior of a solute molecule in a solvent are also described. The methods utilize a representation of the solvent-accessible surface of the solute molecule which includes information on the geometric orientation of the surface relative to the molecule, and using the representation in a corrected kinetic model to simulate the kinetic behavior of the solute molecule in the solvent.