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 Do Blind Docking with AutoDock Vina When You Don’t Know the Binding Site Learn to run blind docking in AutoDock Vina to find an unknown binding site, from sizing a whole-protein box to clustering poses.… Dr. Abdul Rajjak Shaikh 11 min read Updated Drug Design AutoDock Vina vs AutoDock4: Which Docking Tool Should a Beginner Use? Compare AutoDock Vina and AutoDock4 on scoring, speed, setup, and accuracy so you pick the right docking engine for your thesis. Read… Dr. Abdul Rajjak Shaikh 9 min read Updated Drug Design How to Make 2D Protein-Ligand Interaction Diagrams (LigPlot+ & PLIP): Step by Step Turn any AutoDock Vina or PyRx docking pose into a publication-ready 2D interaction diagram with free tools. Follow the LigPlot+ and PLIP… Dr. Abdul Rajjak Shaikh 9 min read Updated Molecular Modeling AlphaFold vs Homology Modelling vs Experimental Structures: Which to Use, When Learn to choose between an experimental PDB structure, a SWISS-MODEL homology model, or AlphaFold for docking and MD, judged on coverage, confidence… Dr. Abdul Rajjak Shaikh 10 min read Updated Molecular Modeling How to Prepare a Protein Structure for MD Simulation (Missing Residues, Hydrogens, Protonation) Learn to clean a raw PDB for MD: rebuild missing loops, add hydrogens, and fix His, Asp and Cys protonation so your… Dr. Abdul Rajjak Shaikh 12 min read Updated Molecular Modeling How to Validate a Protein Structure: Ramachandran Plots and MolProbity Scores Explained Validate your AlphaFold or homology model with a Ramachandran plot and MolProbity before you waste compute on docking. Learn every score and… Dr. Abdul Rajjak Shaikh 10 min read Updated Molecular Modeling Homology Modelling Tutorial for Beginners: Build a Protein Structure with SWISS-MODEL (Step by Step) Build a 3D protein model from sequence with SWISS-MODEL, no install. Learn to pick a template and read GMQE and QMEANDisCo before… Dr. Abdul Rajjak Shaikh 11 min read Updated Molecular Modeling How to Predict a Protein Structure with AlphaFold (ColabFold, No Install): A Beginner’s Guide Fold your protein sequence with AlphaFold in ColabFold, free and no install. Learn to read pLDDT and PAE so you know if… Dr. Abdul Rajjak Shaikh 11 min read Updated Molecular Modeling How to Write the Methods Section for a Molecular Docking Study Write a docking methods section a reviewer accepts. Get the reporting checklist plus a worked, copy-adaptable AutoDock Vina example. Dr. Abdul Rajjak Shaikh 10 min read Updated Drug Design 7 Molecular Docking Project Ideas for Your MSc Thesis (and Your CV) Pick a scoped, defensible molecular docking project you can finish with free tools and public data. Start building your thesis today. Dr. Abdul Rajjak Shaikh 7 min read Updated
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