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Stage | Milestone/Benchmark | Contributors | Deadline | Status | ||||||||||||
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Fit Sage from small molecule and protein data with looser torsion priors | Starting from an up-to-date version of the protein-param-fit FF (
| Dec 01 |
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Check how much torsions changed in new and previous re-fits | Check parameter changes | |||||||||||||||
Small molecule benchmarks | Run small molecule QM benchmarks |
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Protein stability benchmarks | Run GB3 benchmarks. Can likely decide whether to progress based on performance over 5 us |
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Helix folding benchmark | Run helix folding benchmark |
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Smaller peptide benchmarks | Smaller peptide NMR scalar coupling benchmarks |
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📊 Progress and findings
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