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Calculate ligand restraints in the protein binding pocket

What is it about?

Generating a chemical model for novel ligands has many pitfalls. This method removes the issue of isolated QM calculations minimising to non-realistic geometries for protein binding.

Why is it important?

Using the protein binding pocket in the QM restraints calculation increasing their accuracy.

Read more on Kudos…
The following have contributed to this page:
Nigel Moriarty
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