Guides and tutorials
Computational life sciences, explained step by step.
Real commands, real parameters, and the errors that actually catch people out. Written by researchers who use these tools.
Molecular Modeling How to Dock Multiple Ligands in AutoDock Vina (Batch Docking): A Step-by-Step Guide Stop running Vina once per compound. Learn the --batch flag, the Open Babel prep loop, and how to pull 40 output files… Dr. Abdul Rajjak Shaikh 17 min read Updated Drug Design How to Check Drug-Likeness and ADMET of Your Docked Ligands (SwissADME, pkCSM and Lipinski’s Rule of Five) Learn to run SwissADME and pkCSM on your top docking hits, read the BOILED-Egg, and report Lipinski violations correctly in your thesis. Dr. Abdul Rajjak Shaikh 12 min read Updated Bioinformatics How to Check Epitope Allergenicity, Toxicity and Antigenicity: VaxiJen, AllerTOP and ToxinPred Screen your epitope shortlist properly: which server to run first, which threshold to set, and what to do with a borderline score.… Ragini Mishra 14 min read Molecular Modeling How to Predict the Effect of a Mutation on Protein Stability (DynaMut2, mCSM and DDMut): A Step-by-Step Guide Predict how a point mutation changes protein stability with DynaMut2, mCSM and DDMut, and learn to read the ddG sign correctly before… Dr. Abdul Rajjak Shaikh 17 min read Updated Molecular Modeling How to Do Protein-Protein Docking Online (ClusPro, HDOCK and HADDOCK): A Step-by-Step Guide for Beginners Dock two proteins in a browser with ClusPro, HDOCK or HADDOCK. Prepare your files, run the job, and learn which model to… Dr. Abdul Rajjak Shaikh 17 min read Updated Career Guide The Skills You Actually Need for a Computational Biology Job (and How to Prove You Have Them) Six competencies a hiring screen actually tests, the artefact that proves each one, and a self-audit you can run today. Start building… Ragini Mishra 14 min read Molecular Modeling How to Make a Point Mutation in a Protein Structure and Compare It with the Wild Type (PyMOL Mutagenesis + GROMACS) Mutate a residue in PyMOL, save the mutant correctly, then run a fair wild-type vs mutant MD comparison in GROMACS without overclaiming… Dr. Abdul Rajjak Shaikh 14 min read Updated Career Guide Life Science PhD, Fellowship and Scholarship Deadlines: What Closes in August 2026 135 life science funding calls, every one verified on the funding organisation's official page. Fifteen close on 14 August 2026, and nine… Dr. Abdul Rajjak Shaikh 138 min read Updated Bioinformatics How to Design a Multi-Epitope Vaccine Construct: Linkers, Adjuvant and Order Join your shortlisted epitopes into one designed protein: which linker goes where, why order matters, and how to validate the sequence. Build… Ragini Mishra 14 min read Molecular Modeling How to Set Up a Membrane Protein MD Simulation with CHARMM-GUI and GROMACS Build a protein-in-bilayer system with CHARMM-GUI Membrane Builder, then run the six-step equilibration ladder in GROMACS without rebuilding anything. Dr. Abdul Rajjak Shaikh 13 min read Updated
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