Molecular Dynamics Simulations
Watching proteins and ligands move—so binding hypotheses survive real motion.
At BioRacc
Computation in service of human health
Static docking poses are a starting point, not the whole story. Molecular dynamics (MD) simulations at BioRacc let us observe how protein–ligand complexes flex, breathe, and rearrange—revealing stability, escape routes, and interaction patterns that static models miss.
Approaches
Methods you will see in practice
- Protein–ligand and protein–protein trajectory analysis
- Stability assessment of docking poses under thermal motion
- Mutation and resistance scenario exploration
- Integration with docking and virtual screening pipelines
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Open to Texas Southern University students, faculty, and collaborators.