P.E.L.E. Protein energy landscape exploration

Using technological advances in protein structure prediction, we have developed PELE (Protein Energy Landscape Exploration), a novel method for performing protein energy landscape explorations. PELE combines a Monte Carlo stochastic approach with protein structure prediction algorithms and is capable of accurately reproducing long time scale processes in only few hours of CPU. The Figure below shows the heuristic algorithm for the landscape exploration method which is based on three main steps: an initial perturbation, a side chain sampling and a final minimization.