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simulation of ion-binding cyclic peptoid hexamers

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Spiroligomer-Peptoid Macrocycles

This repository contains all files relevant to Ion-Binding Mechanisms of Spiroligomer-Peptoid Macrocycles. Each directory points to a different structure described in the publication and contains the following:

  • A build directory with steps leading up to the output of Gromacs-formatted simulation files.
  • A results directory containing the resulting cluster centers from tREMD simulation and BICePs predictions.
  • Any further analysis scripts alluded to in the publication.

Questions should be refered to Matt Hurley ([email protected])

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simulation of ion-binding cyclic peptoid hexamers

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