M.A. Gallardo

A Gaussian description of molecular shape is used to compare the shapes of two molecules by analytically optimizing their volume intersection. The method is applied to predict the relative orientation of ligand series binding to the proteins, thrombin, HIV protease, and thermolysin. The method is also used to quantify the degree of chirality of asymmetric molecules and to investigate the chirality of biphenyl and the amino acids. The shape comparison method uses the newly described shape multipoles that can also be used to describe the inherent shape of molecules. Some results of calculated shape quadrupoles are given for the ligands used in this work. © 1996 by John Wiley & Sons, Inc.

Solubility measurements of several non-polar gases (He, Ne, Ar, Kr, Xe, H 2 , D 2 , N 2 , O 2 , C 2 H 4 , C 2 H 6 , CF 4 , SF 6 , andCO 2 ) in cyclohexanone at 273.15 to 303.15 K and a partial pressure of gas of 101.32 kPa, are reported. Gibbs energy, enthalpy, and entropy of solution at 298.15 K and 101.32 kPa partial pressure of gas were evaluated. Effective hard-sphere diameter temperature dependence has been studied and its effect on the calculated SPT (Scaled Particle Theory) solubilities, and enthalpies and entropies of solution was also examined.

Solubility measurements of several non-polar gases (He, Ne, Ar, Kr, Xe, H2, D2, N2, CH4, C2H4, C2H6, CF4, SF6 and CO2) in 1,4-dioxane, at 285.15 to 303.15 K and a partial pressure of gas of 101 kPa, are reported.