Tutorial:Molecular docking, estimating free energies of binding, and a tutorial for how to use AutoDock's semi-empirical force field
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7.3 years ago
se.raschka ▴ 140

Discussions and questions about methods, approaches, and tools for estimating (relative) free binding energies of protein-ligand complexes are quite popular, and even the simplest tools can be quite tricky to use. Here, I want to briefly summarize the idea of molecular docking, and give a short overview about how we can use AutoDock 4.2's hybrid approach for evaluating binding affinities.

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docking scoring docking free energy Tutorial • 4.0k views
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