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32 Open 92 Closed
32 Open 92 Closed
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Issues list

Update checklist volunteers wanted Please volunteer to author or review
#154 opened Dec 13, 2024 by fjclark
Update selection of available software packages volunteers wanted Please volunteer to author or review
#153 opened Dec 13, 2024 by fjclark
Update conclusion volunteers wanted Please volunteer to author or review
#152 opened Dec 13, 2024 by fjclark
Add unsettled practices and current limitations section volunteers wanted Please volunteer to author or review
#151 opened Dec 13, 2024 by fjclark
@jmichel80
1
Update discussion of uncertainty estimation awaiting author/reviewer confirmation volunteers wanted Please volunteer to author or review
#150 opened Dec 13, 2024 by fjclark
Expand "General simulation setting choices that could affect free energy calculations" volunteers wanted Please volunteer to author or review
#149 opened Dec 13, 2024 by fjclark
Update discussion of multiple binding sites awaiting author/reviewer confirmation
#148 opened Dec 13, 2024 by fjclark
@jmichel80
1
Update discussion of charge-changing awaiting author/reviewer confirmation
#147 opened Dec 13, 2024 by fjclark
@jmichel80
1
Update discussion of restraints in ABFE awaiting author/reviewer confirmation
#146 opened Dec 13, 2024 by fjclark
3 tasks
Move atom mapping section to multiple calculations paper awaiting author/reviewer confirmation
#145 opened Dec 13, 2024 by fjclark
@fjclark
Add best practices for dummy atoms awaiting author/reviewer confirmation volunteers wanted Please volunteer to author or review
#144 opened Dec 13, 2024 by fjclark
Restructure beginning of "What simulation protocol should I use" awaiting author/reviewer confirmation volunteers wanted Please volunteer to author or review
#143 opened Dec 13, 2024 by fjclark
Emphasise the importance of conformational sampling awaiting author/reviewer confirmation volunteers wanted Please volunteer to author or review
#142 opened Dec 13, 2024 by fjclark
Expand on system preparation awaiting author/reviewer confirmation volunteers wanted Please volunteer to author or review
#141 opened Dec 13, 2024 by fjclark
2 tasks
Move discussion of congeneric series to multiple calculations paper awaiting author/reviewer confirmation
#140 opened Dec 13, 2024 by fjclark
Expand on free energies of hydration or partition coefficients volunteers wanted Please volunteer to author or review
#139 opened Dec 13, 2024 by fjclark
Discuss approaches for explicitly accounting for protonation/ tautomer changes awaiting author/reviewer confirmation volunteers wanted Please volunteer to author or review
#138 opened Dec 13, 2024 by fjclark
Update "What can be expected from alchemical simulations?" section volunteers wanted Please volunteer to author or review
#137 opened Dec 13, 2024 by fjclark
Update Theory awaiting author/reviewer confirmation
#136 opened Dec 13, 2024 by fjclark
1
Update Prerequisites and Scope volunteers wanted Please volunteer to author or review
#135 opened Dec 13, 2024 by fjclark
Update Abstract volunteers wanted Please volunteer to author or review
#134 opened Dec 13, 2024 by fjclark
Make Figure 1 the "central axis" of the paper awaiting author/reviewer confirmation
#133 opened Dec 13, 2024 by fjclark
@JenkeScheen
2
Some stuff to add to the next version.
#131 opened Sep 2, 2024 by mrshirts
2
Discuss Newer Restraint Schemes for ABFE
#129 opened Jul 12, 2024 by fjclark
Add Perses / OpenFE (and potentially alchemiscale) to the list of tools mentioned
#128 opened Oct 11, 2023 by apayne97
1
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