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.
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Why is it important?
Using the protein binding pocket in the QM restraints calculation increasing their accuracy.
Read the Original
This page is a summary of: In situ ligand restraints from quantum-mechanical methods, Acta Crystallographica Section D Structural Biology, January 2023, International Union of Crystallography,
DOI: 10.1107/s2059798323000025.
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