Hi all,

I am trying to find as many techniques for water hydrogen bond dynamics (i.e., solvent shells) around an organic molecule e.g., amino acid, of interest. The software package must be compatible with a Gromacs trajectory. 

My ultimate goal will be to understand whether a particular post translational modification to an amino acid results in water staying organised for longer than the non-post translational. 

Thanks

Anthony

EDIT:

So far I have found-

  • Extended jump model (although more of a description for water dynamics only)
  • HyPRED - predicts hydration shell densities and crystallographic water sites
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