Discuss approaches for explicitly accounting for protonation/ tautomer changes

[fjclark]

Proposed Change

Discuss approaches for explicitly accounting for protonation/ tautomer changes. Some references suggested by @IAlibay: https://pubs.acs.org/doi/10.1021/acs.jctc.4c00370 or https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b00826

@egallicc has volunteered to summarise the general theory e.g. from https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp02125d http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3445424.

This may be best placed in "What simulation protocol should I use" but also impacts on "Simulation prerequisites".

Proposed Authors and Reviewers

Please confirm (before the end of January) that you are happy to author/ review and state when you're available. Authors, please say roughly when you plan to contribute the changes (no later than the end of May).

Proposed authors: @egallicc and @IAlibay - are you happy to collaborate on this?
Proposed reviewer: Volunteers wanted