Local and bulk hydration of zwitterionic glycine and its analogues through molecular simulations.

@article{White2011LocalAB,
  title={Local and bulk hydration of zwitterionic glycine and its analogues through molecular simulations.},
  author={Andrew D. White and Shaoyi Jiang},
  journal={The journal of physical chemistry. B},
  year={2011},
  volume={115 4},
  pages={660-7}
}
Molecular dynamics simulations were used to characterize the differences in hydration between glycine and two of its zwitterionic analogues: N,N-dimethylglycine and N,N,N-trimethylglycine (glycine betaine). The hydration of dodecane and oligo(ethylene glycol) was studied for reference. Both structuring and dynamics of bulk and bound water were examined using a variety of properties and at multiple concentrations. Metrics, such as radial distribution functions and residence times, were used to… CONTINUE READING
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