Tailoring the Variational Implicit Solvent Method for New Challenges: Biomolecular Recognition and Assembly

@inproceedings{Ricci2018TailoringTV,
  title={Tailoring the Variational Implicit Solvent Method for New Challenges: Biomolecular Recognition and Assembly},
  author={Clarisse G. Ricci and Bo Li and Li-Tien Cheng and Joachim Dzubiella and James Andrew McCammon},
  booktitle={Front. Mol. Biosci.},
  year={2018}
}
Predicting solvation free energies and describing the complex water behavior that plays an important role in essentially all biological processes is a major challenge from the computational standpoint. While an atomistic, explicit description of the solvent can turn out to be too expensive in large biomolecular systems, most implicit solvent methods fail to capture "dewetting" effects and heterogeneous hydration by relying on a pre-established (i.e., guessed) solvation interface. Here we focus… CONTINUE READING
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