Abstract
The computer experiment was applied on the calculation of sterically allowed conformations of tri-(p-bromobenzoate) of methyl ester of prostaglandin F1β in order to accumulate conformational informations of prostaglandins and develop a useful calculation method which could be applied on compounds containing saturated chains. Eightyfour forms of sterically allowed conformations were found. Calculations on the conformational energies of each of these conformations were carried out in order to find the conformation with the lowest energy and to research the relationships between sterically allowed conformations and their conformational energies. The calculation on the energies were restricted to the nonbonded and electrostatic energies, and the sum of them was approximated as the conformational energy. In this calculation, the values of van der Waals radii were parametrized and the effects on the conformations were discussed in detail. Different conformations of the lowest energy were given by the different values of van der Waals radii. The geometrical properties of the most stable conformation that were calculated using larger values of van der Waals radii than the usual values were identical with the information from X-ray diffraction study on prostaglandin F1β derivative.
