MMFF, an option to CHARMm, provides an independently derived force field. It was developed by Dr. Tom Halgren at Merck Research Laboratories. MMFF is parameterized using highest quality ab initio quantum mecanical potential energy surfaces. It provides accurate geometries and conformational energies for an unusually large variety of organic molecules. Featuring a novel "Buffered 7-14 Non-bonded Potential", MMFF has also yielded more predictive enzyme-ligand binding energies than alternative force fields in studies at Merck.
Brenda Pfeiffer
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MSI
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