QM - Accelrys
QM - Accelrys
QM - Accelrys
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<strong>QM</strong>/MM in Discovery Studio<br />
• A <strong>QM</strong>/MM method has been<br />
implemented that<br />
incorporates<br />
– DMol3 (DFT) for the <strong>QM</strong><br />
region<br />
– CHARMm for the MM region<br />
– QUANTUMm, a<br />
communication program<br />
between the two regions<br />
• How do each of these<br />
programs work?<br />
© 2007 <strong>Accelrys</strong>, Inc.<br />
MM region<br />
<strong>QM</strong> region<br />
Ligand<br />
4
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