Empirical solvation models in the context of conformational energy searches: application to bovine pancreatic trypsin inhibitor.

@article{Williams1992EmpiricalSM,
  title={Empirical solvation models in the context of conformational energy searches: application to bovine pancreatic trypsin inhibitor.},
  author={Roy Leslie Williams and Josep Llach Vila and Georges Perrot and Harold A. Scheraga},
  journal={Proteins},
  year={1992},
  volume={14 1},
  pages={
          110-9
        }
}
Continuum solvation models that estimate free energies of solvation as a function of solvent accessible surface area are computationally simple enough to be useful for predicting protein conformation. The behavior of three such solvation models has been examined by applying them to the minimization of the conformational energy of bovine pancreatic trypsin inhibitor. The models differ only with regard to how the constants of proportionality between free energy and surface area were derived. Each… CONTINUE READING
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