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Published workflows

Workflows published to Temple Compute OS by the people running them. Each one is a frozen, versioned release: the pipeline definition, its input files, and its plugin environment, ready to clone and run. Looking for documented, annotated examples instead? Browse the curated library.

AutoDock Vina Docking

Temple Compute

AutoDock Vina with preparation steps. Changelog: - Updated input variables to support center and box size.

Published workflows

AutoDock Vina Docking

Boltz2 Virtual Screening

BioExcel Membrane MD Analysis - GABA-gated Chloride Channel (A023K)

BioExcel Autoencoder - MD Trajectory Analysis with Machine Learning

BioExcel HADDOCK Antibody-Antigen Protein-Protein Docking

BioExcel Structure Checking - 1Z83 (AK1A)

BioExcel CMIP - Classical Molecular Interaction Potentials

BioExcel FlexServ - Protein Conformational Dynamics (1A32)

BioExcel GoDMD - Adenylate Kinase Conformational Transition

BioExcel FlexDyn - Protein Flexibility and Dynamics Analysis

BioExcel AMBER ABC Setup - Drew-Dickerson Dodecamer DNA

BioExcel DNA Helical Parameters Analysis

BioExcel AMBER Constant pH MD Setup - BPTI 6PTI

BioExcel AMBER MD Setup - Protein-Ligand Complex (T4 Lysozyme 3HTB + JZ4)

BioExcel Virtual Screening - Protein-Ligand Docking with fpocket (p38α / Imatinib)

Virtual Screening - Protein-Ligand Docking via EBI PDBe API (p38-alpha / Dasatinib)

BioExcel Virtual Screening - Protein-Ligand Docking - Cluster90 Binding Site

PMX Mutation Free Energy Calculations - Staphylococcal nuclease I10A

BioExcel MD Setup - Protein-Ligand Complex (3HTB + JZ4)

BioExcel AMBER MD Setup - Lysozyme 1AKI

BioExcel Ligand Parameterization

BioExcel MD Setup - Lysozyme 1AKI