Comparison of solvation‐effect methods for the simulation of peptide interactions with a hydrophobic surface

@article{Sun2007ComparisonOS,
  title={Comparison of solvation‐effect methods for the simulation of peptide interactions with a hydrophobic surface},
  author={Yu Sun and B. Dominy and R. Latour},
  journal={Journal of Computational Chemistry},
  year={2007},
  volume={28}
}
In this study we investigated the interaction behavior between thirteen different small peptides and a hydrophobic surface using three progressively more complex methods of representing solvation effects: a united‐atom implicit solvation method [CHARMM 19 force field (C19) with Analytical Continuum Electrostatics (ACE)], an all‐atom implicit solvation method (C22 with GBMV), and an all‐atom explicit solvation method (C22 with TIP3P). The adsorption behavior of each peptide was characterized by… Expand
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