CALCULATION OF MOLECULAR-SURFACE AREA WITH NUMERICAL FACTORS

A simple method for the calculation of molecular surface area of small as well as large molecules is presented. The method is based on Higo & Go algorithm [J. Comput. Chem. 10, 376 (1989)] for the supermolecular volume and surface area calculations. We have verified that the average molecular surface area which intercepts the cubes located at the atomic sphere surface is linearly proportional to the side area of the cubes. We determined the proportionality factors and tested them in a system with analytically known surface area and some hydro-carbon and alcohol molecules. Good correlations between calculated surface area and log(S), where S is the aqueous molar solubility of the hydrocarbons and alcohols, have been obtained.