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Category Archives: PDB Ligands

PDB Ligand Conformational Energies Calculated Quantum-Mechanically

Posted on February 7, 2012 by Markus

Finally, it is “rolling out” – it was a lot of hard work ;-)  :

http://pubs.acs.org/doi/abs/10.1021/ci200595n

Posted in Chemoinformatics, PDB, PDB Ligands, Uncategorized | Tagged conformation, PDB ligands, QM

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