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274 Skillsfilling

bio-structural-biology-structure-preparation

bio-structural-biology-structure-preparation

Prepares a deposited or predicted structure for docking, molecular dynamics, or electrostatics by adding hydrogens, assigning protonation and tautomer states, and filling missing atoms and short loops with PDBFixer, reduce, PROPKA, and PDB2PQR. Use when adding hydrogens an X-ray model never resolved; assigning His HID/HIE/HIP tautomers, Asn/Gln/His 180-degr…

ProduktivitätSKILL.mdVollständiges ZIP

bio-systems-biology-metabolic-reconstruction

bio-systems-biology-metabolic-reconstruction

Builds draft genome-scale metabolic models from an annotated genome using CarveMe (top-down carving of a BiGG universal model) or gapseq (bottom-up pathway-evidence reconstruction), then loads and sanity-checks the draft in COBRApy. Use when creating a model for an organism without one, choosing between CarveMe and gapseq, gap-filling to a target medium, un…

ProduktivitätSKILL.mdVollständiges ZIP
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