Structural Bioinformatics
Prediction, analysis, and simulation of three-dimensional protein and RNA structures to understand molecular function, interactions, and drug targets
Overview
Structural bioinformatics bridges computational methods and molecular biology to understand how the three-dimensional shape of biological macromolecules determines their function.
Key Topics
- Protein structure prediction (homology modeling, AlphaFold)
- Molecular dynamics (MD) simulation
- Protein-ligand and protein-protein docking
- RNA structure prediction
- Coarse-grained and all-atom simulation
- Structure-function relationship analysis
Applications
- Drug target identification
- Understanding ion channel mechanisms
- Enzyme engineering
- Vaccine design
