Understanding the nonfouling mechanism of surfaces through molecular simulations of sugar-based self-assembled monolayers.

@article{Hower2006UnderstandingTN,
  title={Understanding the nonfouling mechanism of surfaces through molecular simulations of sugar-based self-assembled monolayers.},
  author={Jason C. Hower and Yi He and Matthew T. Bernards and Shaoyi Jiang},
  journal={The Journal of chemical physics},
  year={2006},
  volume={125 21},
  pages={214704}
}
This paper presents a molecular simulation study of the interactions of a protein (lysozyme) with self-assembled monolayers (SAMs) of mannitol and sorbitol terminated alkanethiols in the presence of explicit water molecules and ions. The all-atom simulations were performed to calculate the force generated on the protein as a function of its distance above the SAM surfaces. The structural and dynamic properties of water molecules both above the SAM surfaces and around the SAM head groups were… CONTINUE READING

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