UoA-eResearch / molpath

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Protonation state and interaction potential based off environmental factors #12

Open warrickct opened 5 years ago

warrickct commented 5 years ago

Additional info: Ideally the protonation state and interaction potential (i.e. to form hydrogen bonds or salt bridges) of the side chains and termini should chain with changes in the environment, most obviously, pH. Same goes for backbone C=O---N-H hydrogen bonds.