NOVEL METHODS OF SAMPLING PHASE-SPACE IN THE SIMULATION OF BIOLOGICAL-SYSTEMS

New advances in molecular dynamics and Monte Carlo simulations have le d to impressive increases in the speed of sampling phase space for com plex biological systems. These methods have been combined with new fas t algorithms for computing long range electrostatic interactions for n ew polarizable force fields. In addition, new methods for sampling low energy molecular conformations allow the rapid determination of therm odynamically dominant regions on the potential-energy surface. Accurat e measures of the rate of phase-space sampling should allow both the o ptimization and the comparison of methods for a particular problem of interest.