Software

Protein-Folding Programs Containerized for High Performance Computing (HPC) Environments: AlphaFold

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This open-source software invention is for four external programs that predict protein-folding three-dimensional structures and one small molecule docking program. Packaging these programs in Singularity containers enables these programs to run on high performance computing environments without issues related to software dependencies and version conflicts.

The packaged programs are

  • AutoDock vina – small molecule docking program
  • AlphaFold
  • ESMFold
  • OmegaFold
  • RoseTTAFold