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Computational Enzymology & Protein Engineering Training | Catalytic Sites, ΔΔG Predictions, Variant Design

NTHRYS >> Services >> Academic Services >> Training Programs >> Bioinformatics Training >> Proteomics, Structural Bioinformatics, Molecular Modeling >> Computational Enzymology & Protein Engineering Training | Catalytic Sites, ΔΔG Predictions, Variant Design

Computational Enzymology & Protein Engineering — Hands-on

Design better enzymes with structure-guided, computation-first workflows. Identify catalytic residues, model substrate poses, predict mutation effects on stability/activity, and plan focused variant sets with transparent, reproducible reporting.

Computational Enzymology & Protein Engineering
Help Desk · WhatsApp
Session 1
Fee: Rs 6300
Catalytic Sites & Mechanistic Context
  • Identify catalytic residues, cofactors and motifs; map conservation
    • Catalytic Site Atlas BRENDA InterPro/PROSITE ConSurf
  • Substrate binding & pocket characterization
    • fpocket PLIP/LigPlot+ electrostatics (APBS)
  • Kinetic/thermodynamic intuition for engineering
    • kcat/Km context pKa shifts stability vs activity tradeoffs
Session 2
Fee: Rs 8400
Mutations: Stability/Activity Predictions
  • In silico mutagenesis & ΔΔG predictions (stability)
    • FoldX Rosetta ddG PoPMuSiC/DynaMut2
  • Catalytic residue sensitivity & activity proxies
    • contact/packing metrics electrostatic shifts substrate pose impact
  • Filter, rank, and sanity-check candidate variants
    • hotspot maps stability windows tradeoff plots
Session 3
Fee: Rs 11200
Design Workflows & Variant Prioritization
  • Rational & semi-rational design strategies; saturation hotspots
    • HotSpot Wizard FireProt RosettaDesign*
  • Substrate docking/pose checks to guide mutations
    • Vina/Smina PLIP contacts catalytic geometry
  • Prioritization panels & experiment-ready variant sets
    • multi-objective ranking risk flags variant tables
Session 4
Fee: Rs 14000
Mini Capstone: Engineer → Justify → Report
  • Propose variants for improved stability/activity and justify with evidence
    • Theory + Practical
  • Build an experiment-ready candidate table with provenance
    • ΔΔG panels contact/electrostatic maps config & scripts bundle
  • Deliverables: figures, tables, README & manifest
    • PDF CSV/TSV checksums


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