Free Energy Calculations for Peptides via Deterministic Global Optimization

  title={Free Energy Calculations for Peptides via Deterministic Global Optimization},
  author={Christodoulos A. Floudas},
The BB algorithm is a deterministically based global optimization method that has been successfully used to locate the global minimum energy conformations of peptide systems. The goal of this procedure is to identify the native conformation of a given peptide by identifying the structure possessing the global minimum potential energy. However, a rigorous conformational search should locate the structure exhibiting the global minimum free energy. In this work, novel methods are developed for… CONTINUE READING


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Highly Influential
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