ON THE SIMULATION OF CONFORMATIONAL TRANSITIONS - SMOOTHING PATH ENERGY MINIMIZATION RESULTS

Path energy minimization is a method for calculating a quasi-continuou s reaction path linking two known conformers of a molecule. Although t he method locates the transition state configuration lower energy regi ons of the path are not optimized. This work examines four methods of following routes downhill from the transition state. Results are compa red for the test system of a pucker angle change for the sugar alpha-D -xylulofuranose. Restrained energy minimization is found to be the sup erior method. The steepest descents path obtained by this method is sh own to be distinct from the route found by adiabatic mapping.