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Running protein structure prediction at scale using a web interface for researchers

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This article presents a sample web application for running protein structure prediction at scale using AlphaFold2 on AWS, combining a user-friendly frontend with a cloud HPC backend.

  • Researchers can submit protein sequences via simple web interface without AWS console access
  • Backend uses AWS ParallelCluster for flexible HPC cluster management and job scheduling
  • FASTA files stored in S3, processed through API Gateway and Lambda functions
  • AlphaFold2 databases hosted on Amazon FSx for Lustre for rapid cluster access
  • Job history tracked in Amazon Aurora Serverless v1
  • Entire infrastructure deployed using AWS CDK for automated setup
  • Recurring costs approximately $290/month; per-job costs depend on GPU instance type
  • Architecture supports alternative protein prediction software like OpenFold and OmegaFold

This solution simplifies protein structure prediction for researchers while enabling IT admins to manage scalable, secure computing resources through a single web interface.



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