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Orchestrating open-access bioinformatics for seamless drug discovery
Deterministic orchestration of open-source tools into one auditable compound-prioritisation workflow. Manuscript and poster.
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Biocomplex analysis: EcDHFR–NADPH–ligand dynamics
A multi-scale protocol combining molecular dynamics, metadynamics, MM-GBSA and electronic-structure descriptors. Preprint and poster.
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Rational compute allocation via mutual information and uncertainty
Machine learning as the signal that decides where expensive computation is worth spending. Manuscript and poster.
