Method for determining molecular surface areas and volumes

摘要

The present invention relates to methods for determining the molecular volume and surface area of a solvated solute. One aspect of the present invention is a method for determining the born radii using the methods according to the invention for determining the molecular volume of a solvated solute. Because the methods according to the invention are based upon analytical formulas, the claimed methods are computationally efficient, robust and parallelizable.