Van der Waals volume fragmental constants

Abstract

Van der Waals (vdW) volumes ( V w,x ) of 117 molecular fragments ( X) have been calculated by numerical integration of the van der Waals envelope using the hard-sphere approximation, standard geometries, and effective atomic van der Waals radii which were determined by comparison of their effects on the predicted sterically allowed conformations of peptides with observed crystal structures. vdW volume fragmental constants give accurate estimates of molecular, vdW volume as sum of approximate V w,x s.