94 lines
3.2 KiB
Plaintext
94 lines
3.2 KiB
Plaintext
#!/usr/bin/env nextflow
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nextflow.enable.dsl=2
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// Define parameters — PVC mount paths for k8s execution
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params.protein1_fasta = '/omic/eureka/bioemu/input/trp_cage.fasta'
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params.protein2_fasta = '/omic/eureka/bioemu/input/villin_headpiece.fasta'
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params.complex_name = 'protein_complex'
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params.exp_dG = -10.0
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params.outdir = '/omic/eureka/bioemu/output'
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params.cache_dir = '/tmp/bioemu_cache'
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params.num_samples = 10
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params.batch_size = 5
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params.temperature = 300
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params.n_clusters = 5
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process GENERATE_STRUCTURE {
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container 'harbor.cluster.omic.ai/omic/bioemu:latest'
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publishDir "${params.outdir}/${params.complex_name}", mode: 'copy'
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input:
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tuple val(protein_id), path(fasta)
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output:
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tuple val(protein_id), path("${protein_id}_topology.pdb"), path("${protein_id}_samples.xtc")
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script:
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"""
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SEQUENCE=\$(grep -v ">" ${fasta} | tr -d '\\n')
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mkdir -p ${params.cache_dir}
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python3 -m bioemu.sample \\
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--sequence "\${SEQUENCE}" \\
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--num_samples ${params.num_samples} \\
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--batch_size_100 ${params.batch_size} \\
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--output_dir . \\
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--cache_embeds_dir ${params.cache_dir}
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mv topology.pdb ${protein_id}_topology.pdb
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mv samples.xtc ${protein_id}_samples.xtc
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"""
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}
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process CALCULATE_BINDING {
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container 'harbor.cluster.omic.ai/omic/bioemu:latest'
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publishDir "${params.outdir}/${params.complex_name}/analysis", mode: 'copy'
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input:
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path protein1_topology
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path protein1_samples
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path protein2_topology
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path protein2_samples
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output:
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path "binding_energy.csv"
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path "binding_energy_report.txt"
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path "energy_comparison.png"
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script:
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"""
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python3 /opt/bioemu/scripts/calculate_binding.py \\
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--protein1_topology ${protein1_topology} \\
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--protein1_samples ${protein1_samples} \\
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--protein2_topology ${protein2_topology} \\
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--protein2_samples ${protein2_samples} \\
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--temperature ${params.temperature} \\
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--n_clusters ${params.n_clusters} \\
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--output binding_energy.csv \\
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--plot energy_comparison.png
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echo "# Binding Free Energy Analysis: ${params.complex_name}" > binding_energy_report.txt
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echo "======================================================" >> binding_energy_report.txt
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echo "## Experimental Value: ${params.exp_dG} kcal/mol" >> binding_energy_report.txt
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echo "" >> binding_energy_report.txt
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PREDICTED_DG=\$(grep -A1 "binding_free_energy" binding_energy.csv | tail -n1 | cut -d',' -f2)
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echo "## BioEmu Prediction: \${PREDICTED_DG} kcal/mol" >> binding_energy_report.txt
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"""
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}
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workflow {
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protein1_ch = Channel.fromPath(params.protein1_fasta)
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.map { fasta -> tuple("protein1", fasta) }
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protein2_ch = Channel.fromPath(params.protein2_fasta)
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.map { fasta -> tuple("protein2", fasta) }
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all_proteins = protein1_ch.mix(protein2_ch)
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GENERATE_STRUCTURE(all_proteins)
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p1 = GENERATE_STRUCTURE.out.filter { it[0] == "protein1" }.map { [it[1], it[2]] }.first()
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p2 = GENERATE_STRUCTURE.out.filter { it[0] == "protein2" }.map { [it[1], it[2]] }.first()
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CALCULATE_BINDING(p1[0], p1[1], p2[0], p2[1])
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}
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