SCHÜRER LAB · INTERNAL

Launch your science.
We’ll handle the cluster.

A guided path from structure to a real Triton or Pegasus job—without remembering commands, modules, or scheduler syntax.

VPN only · Jobs run through the lab account · Do not upload patient data or credentials.

▦Browse resultsPublished dashboards, structures, plots, and dataOpen →

← All workflows

DOCKING · PEGASUS

Build your docking campaign

Upload the ZIP exported by our AutoDock Vina tool. We inspect its real ligand files, collect the same choices as 0_LIGSPLIT and 1B_confgen_batch, then submit the package to Pegasus.

Need to prepare a docking bundle?Use AutoDock Vina to prepare your files, then return here to upload the exported ZIP.

Open AutoDock Vina ↗Get the API bundle ↗

Project nameAutoDock Vina package ZIP

Library and batches

Raw ligand input

Ligands per batchBatch prefixCampaign concurrency

CSV SMILES columnCompound ID column

Generate conformers

Conformers / ligandCPUs per ConfGen batchConfGen walltime

Enumerate protonation states and tautomers

pH minimumpH maximumpH precisionMaximum protomersMaximum tautomersMaximum tautomer transforms

Vina and Pegasus

Vina posesVina workers per batchVina walltimeQueueProject/account

Review: each batch receives a ConfGen job; its Vina job starts only after that batch succeeds. Results are stored under your project’s next campaign-### folder.

← All workflows

MOLECULAR DYNAMICS · LAB COMPUTE

Build an MD campaign

Upload one structure or a ZIP of PDB/mmCIF systems. Each structure receives its own PyMACS folder and is submitted to the selected lab machine.

Campaign nameCompute target

Structure or structure ZIPorRCSB PDB ID (single system)

ZIPs may contain individual structures or folders containing structures.

Each card has independent settings and becomes its own PyMACS project. Leela assigns one free GPU at a time and queues safely when all four are in use.

LAB JOBS · LIVE STATUS

Campaign board

MD, analysis, and docking have distinct card tones. Your personal accent identifies your campaigns and progress bars.

Your board accentYour campaigns appear first. Choose an accent just for your group and progress bars.

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