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 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 38 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 Molecular Modeling How to Define the Simulation Box in GROMACS with gmx editconf (Cubic vs Dodecahedron): A Step-by-Step Guide Set your GROMACS simulation box with gmx editconf. Choose cubic or dodecahedron, pick the right -d distance, and cut roughly 29 percent… Dr. Abdul Rajjak Shaikh 13 min read Updated Career Guide Bioinformatics Career Paths and Job Roles, Explained for BSc and MSc Students The seven bioinformatics job families that actually hire, the stack each one screens on, and the single project that proves you can… Ragini Mishra 13 min read Molecular Modeling How to Find a Protein’s Binding Site for Docking with fpocket, CASTp and PrankWeb Predict a protein's binding pocket with PrankWeb, fpocket or CASTp, then convert it into the grid box coordinates AutoDock Vina needs. Dr. Abdul Rajjak Shaikh 15 min read Updated Molecular Modeling How to Use gmx cluster: Extract a Representative Structure from a GROMACS Trajectory Learn to run gmx cluster with the gromos method and pull one defensible representative structure from your GROMACS trajectory. Dr. Abdul Rajjak Shaikh 10 min read Updated Bioinformatics How to Predict T-Cell Epitopes and MHC Binding with NetMHCpan and IEDB Pick an HLA panel, set the right peptide length, and filter on percentile rank. Turn thousands of NetMHCpan rows into a defensible… Ragini Mishra 17 min read Molecular Modeling How to Use gmx trjconv: Fix PBC and Extract Frames from a GROMACS Trajectory Learn the exact gmx trjconv commands to remove PBC artifacts, center your protein, strip water, and extract single frames before you run… Dr. Abdul Rajjak Shaikh 10 min read Updated
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