Macs in Chemistry

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MOPAC2009 Updated

MOPAC2009 updated October 2010

Accuracy has been enhanced using correction terms for dispersion and H-bonding (PM6-DH2)

• DFT accuracy 
     "The performance of the improved correction is evaluated for PM6, AM1, OM3, and SCC-DFTB (enhanced by standard empirical dispersion corrections) with several test sets for noncovalent interactions and is shown to reach the quality of current DFT-D approaches for these types of problems."

• Ligand binding energies 
     "This rescoring method is applied to a very challenging system, namely, the HIV-1 protease with a set of ligands. As opposed to the conventional DOCK procedure, the PM6-DH2 rescoring based on all of the terms distinguishes between binders and nonbinders and provides a reliable correlation of the theoretical and experimental binding free energies. Such a dramatic improvement, resulting from the PM6-DH2 rescoring of all the complexes, provides a valuable yet inexpensive tool for rational drug discovery and de novo ligand design."

•  PM6 includes all 83 elements up to Bismuth, and MOPAC2009 remains free to academics

•  For more information visit:
http://cacheresearch.com/mopac.html
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