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Next steps #25

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wiederm opened this issue Jan 25, 2024 · 0 comments

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wiederm commented Jan 25, 2024

I am collecting here the different talking points that we have discussed in our in-person meeting at MSK.

As we have discussed today, we want to implement the following:

alchemical protocol (ATM for binding free energy, linear decoupling for solvation free energy)
online free energy estimator (TSS)
re-train the NNP based on experimental free energies
GCM and/or swapping for protonation states/water insertion/deletion

The goal is to have learnable free energies in a constant-pH setting.

@chrisiacovella and @jchodera , did I forget anything relevant here? We can go into more detail in the thread.

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