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README.md

BioEmu Nextflow Pipeline

A Nextflow pipeline implementation for BioEmu to sample protein structures and calculate Gibbs free energy.

Features

  • Sample structures for various protein sequences
  • Calculate Gibbs free energy differences
  • Containerized execution with Docker

Usage

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Description
BioEmu protein dynamics simulation
Readme 58 KiB
Languages
Python 70.6%
Nextflow 23.5%
Dockerfile 4.3%
Shell 1.6%