Sampling Protein Energy Landscapes – The Quest for Efficient Algorithms
Computer simulations aim to become virtual microscopes that can probe the working of cells on a molecular level. One of the remaining obstacles is still poor sampling. This chapter reviews strategies for faster sampling and discusses their limitations. Recent applications to protein folding document the utility of the described techniques.
KeywordsRandom Walk Canonical Ensemble Energy Landscape Parallel Tempering Protein Simulation
Support by the National Science Foundation (research grants CHE-998174, 0313618, 0809002) and the National Institutes of Health (GM62838) are acknowledged.
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