Observed arrival · 2026-10-31
InSilicoBench’s protocols that re-run
A computational chemistry tutorial bench that pins workflows to software versions and offers browser tools for checking GROMACS .mdp files.
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ƒJS
- For
- Computational chemistry learners using docking and GROMACS
- Worth noticing
- Its redocking example reports the top-ranked pose 10.5 Å off, while a 0.87 Å pose ranked fourth.
Field notes
The tutorials are organized around a shared HIV-1 protease/indinavir system, linking docking, protein–ligand molecular dynamics, and MM-GBSA/PBSA rather than treating each method as an isolated demo. The homepage lists pinned versions including GROMACS 2026.3, AutoDock Vina 1.2.7, and gmx_MMPBSA 1.7.0, and reports a 23 October 2026 full rerun; it also says technical review is underway and final author sign-off remains pending.
Observed signals
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Editorial observations of this landing page, not a rating.
○OpenPublic substance visible
✦PrettyNotable craft visible
●ProPolished or operationally mature
◎NicheUnusually specific use
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