A simulated annealing approach for probing biomolecular structures

New Monte Carlo methods for finding global energy minima for biological molecules using simulated annealing are presented. The new methods are designed to compensate for the inhomogeneity and local anisotropy of biological molecules. A wide variety of Monte Carlo moves have been implemented, and full optimization of every move individually maintained. Using these new simulated annealing methods, the authors have investigated the low-energy configurations of a commonly-used model of small biological molecules.