Key points are not available for this paper at this time.
New advances in molecular dynamics and Monte Carlo simulations have led to impressive increases in the speed of sampling phase space for complex biological systems. These methods have been combined with new fast algorithms for computing long range electrostatic interactions for new polarizable force fields. In addition, new methods for sampling low energy molecular conformations allow the rapid determination of thermodynamically dominant regions on the potential-energy surface. Accurate measures of the rate of phase-space sampling should allow both the optimization and the comparison of methods for a particular problem of interest.
Berne et al. (Tue,) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: