Understanding Binding Energetics in Molecular Docking
Conceptual overview of the key energetic contributions governing protein–ligand binding in molecular docking, including desolvation, entropy, water displacement, electrostatics, and scoring function behavior.
Mar 13, 2026
Practical System Preparation Tips for Molecular Dynamics Simulations
Preparing a molecular system correctly before running molecular dynamics (MD) simulations is essential for obtaining meaningful and reproducible results. Small technical choices such as solvent box geometry, treatment of protein termini, and strategies for selecting representative conformations can strongly influence simulation stability, computational efficiency, and interpretation of results.
Mar 9, 2026
Unlocking the Undruggable: How Biotechnology Is Rewriting Drug Discovery
A concise overview of how modern biotechnology, new therapeutic modalities, and smarter development strategies are transforming previously 'undruggable' targets into tractable opportunities.
Nov 22, 2025
How to Use DataWarrior for Drug Discovery: Key Workflows From the Villoutreix Tutorials
Practical introduction to DataWarrior as a free, chemistry-aware workbench for data visualization, filtering, and focused library generation, based on Bruno Villoutreix’s tutorial series.
Nov 15, 2025
Energy Minimization with Open Babel: Practical Guide for Ligand Preparation
Step-by-step workflow for energy minimization of ligands using Open Babel’s obminimize tool, with comparisons of force fields and minimization algorithms for docking and molecular modeling.
Sep 23, 2025
Awesome Drug Discovery
Aug 25, 2025
QSARBoost
Aug 15, 2025
A Quick Guide to Temperature Replica Exchange Molecular Dynamics
Learn how T-REMD enhances conformational sampling in protein–ligand simulations, with setup tips and a GROMACS example workflow.
Aug 3, 2025
Principal Component Analysis and Free Energy Landscape Mapping Using GROMACS
Step-by-step workflow for performing PCA and Free Energy Landscape (FEL) analysis from MD simulations with GROMACS.
Jul 9, 2025
Validating Molecular Docking Poses with DFT: A Quick Guide
Learn how to use Density Functional Theory (DFT) to validate docking poses, estimate strain energies, and gain quantum insights into ligand binding.
Jul 3, 2025