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Expand on free energies of hydration or partition coefficients #139

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fjclark opened this issue Dec 13, 2024 · 4 comments
Open

Expand on free energies of hydration or partition coefficients #139

fjclark opened this issue Dec 13, 2024 · 4 comments
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@fjclark
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fjclark commented Dec 13, 2024

Proposed Change

Generally expand on free energies of hydration or partition coefficients to make coverage slightly more equal with binding. This might involve adding to the "Free energies of hydration or partition coefficients" section within "Simulation prerequisites" as well as other areas of the text.

Proposed Authors and Reviewers

Please volunteeer (before the end of January) 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 author: Volunteer wanted
Proposed reviewer: Volunteer wanted

@fjclark fjclark added the volunteers wanted Please volunteer to author or review label Dec 13, 2024
@IAlibay
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IAlibay commented Feb 5, 2025

Sorry for the late input - I would be happy to act as a reviewer for this.

@fjclark am I correct in thinking we still need an author? I can try to ping a few folks if that's the case.

@fjclark
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fjclark commented Feb 5, 2025

Brilliant, thanks @IAlibay. Yes, it would be great if you could ask around!

@fjclark
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fjclark commented Feb 5, 2025

Another section where we're looking for more authors is alchemistry/largescale-alchemy-best-practices#9 - please could you also mention that if asking around @IAlibay? Thanks

@IAlibay
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IAlibay commented Feb 6, 2025

@megosato expressed interest in being an author for this (cc @davidlmobley)

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