Journal of Physical Chemistry, Vol.98, No.25, 6241-6243, 1994
A Simple and Effective Procedure for Conformational Search of Macromolecules - Application to Met-Enkephalin and Leu-Enkephalin
A simple and efficient method for searching the conformational space of macromolecules is presented. With this method an initial set of relatively low-energy structures is generated, and their energies are further minimized with a procedure that enables escaping from local energy minima. Illustrative calculations are described for Met- and Leu-enkephalin.
Keywords:MULTIPLE-MINIMA PROBLEM;MONTE-CARLO METHOD;ENERGY CONFORMATIONS;MOLECULAR MECHANICS;COMPUTER-SIMULATION;POLYPEPTIDES;SPACE;PREDICTION;POTENTIALS;BACKBONE