LOCAL ELEVATION - A METHOD FOR IMPROVING THE SEARCHING PROPERTIES OF MOLECULAR-DYNAMICS SIMULATION

The concept of memory has been introduced into a molecular dynamics al gorithm. This was done so as to persuade a molecular system to visit n ew areas of conformational space rather than be confined to a small nu mber of low-energy regions. The method is demonstrated on a simple mod el system and the 11-residue cyclic peptide cyclosporin A. For compari son, calculations were also performed using simulated temperature anne aling and a potential energy annealing scheme. Although the method can only be applied to systems with a small number of degrees of freedom, it offers the chance to generate a multitude of different low-energy structures, where other methods only give a single one or few. This is clearly important in problems such as drug design, where one is inter ested in the conformational spread of a system.