PELE:  Protein Energy Landscape Exploration. A Novel Monte Carlo Based Technique.


Combining protein structure prediction algorithms and Metropolis Monte Carlo techniques, we provide a novel method to explore all-atom energy landscapes. The core of the technique is based on a steered localized perturbation followed by side-chain sampling as well as minimization cycles. The algorithm and its application to ligand diffusion are presented… (More)
DOI: 10.1021/ct0501811


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