0000000000328713
AUTHOR
F. Villar
Molecular surface calculations on organic compounds
Abstract The molecular surface area was calculated for 82 hydrocarbons, esters, ethers, alcohols and ketones including linear, branched and cyclic ones. The relationship between the aqueous solubility and the molecular surface area was determined for each family of compounds and for all the families together. The results show that solubility is mainly determined by molecular surface area and that the influence of functional group is the same for all the oxygen containing compounds studied.
Molecular volumes and surfaces of biomacromolecules via GEPOL: A fast and efficient algorithm
A triangular tesselation approach to build up surfaces has been adapted to the study of biomolecules. By using a data-coded generic pentakisdodecahedron each atom is assigned a particular sphere whose radii are chosen according to any suitable property. Different types of surfaces have been adapted to this method: van der Waals, surface accessible, and Richard's molecular surface. A simple method is used to eliminate all triangles found at the intersection volume of the atomic spheres and a fast algorithm is employed to calculate the area of the envelope surface and the volume therein. The data about the surface are given by the coordinates of the center of each triangle, elementary surface…