Efficient sampling of protein structures by model hopping

通过模型跳跃高效采样蛋白质结构

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Abstract

We introduce a novel simulation method, model hopping, that enhances sampling of low-energy configurations in complex systems. The approach is illustrated for a protein-folding problem. Thermodynamic quantities of proteins with up to 46 residues are evaluated from all-atom simulations with this method.

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