[Accessible and total molecular surfaces of unsmooth protein globules]

A method for the calculation of accessible and total molecular surfaces of protein globules is proposed. It is based on consideration of structuring of protein globule surface. As a whole, the protein globule is approximated by ellipsoids. By computer imitations, the areas of accessible and total molecular surfaces as well as the volumes for 58 globular proteins were calculated. The calculation showed that the best agreement between the calculated areas and volumes and the experimental results is obtained at the radii of protein surface structures of 1-2 A.