| 摘要 |
Methods of obtaining directional information of a solvent-accessible surface of an atom or molecule and for simulating the kinetic behavior of a solute molecule in a solvent (100-130). The methods ultilize a representation of the solvent-accessible surface of the solvent molecule which includes information on the geometric orientation of the surface relative to he molecule, and using the representation in a corrected kinetic model to simulate the kinetic behavior of the solute molecule in the solvent (100-130). |
