QM - Accelrys
QM - Accelrys
QM - Accelrys
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<strong>QM</strong>/MM Application: Optimizing Heme systems<br />
• Starting Structure: PDB ID 1P2Y 1 , Cytochrome P450CAM<br />
in complex with (S)-(-)-Nicotine<br />
6-coordination of Zinc in <strong>QM</strong>/MM optimized structure<br />
No constraints/restraints were used in the <strong>QM</strong>/MM optimization experiment<br />
© 2007 <strong>Accelrys</strong>, Inc.<br />
1. Biochemistry 42: 11943-11950<br />
Initial QUANTUMm Energy = -29288.570302 kcal/mol<br />
Initial <strong>QM</strong> Energy = -13252.109685 kcal/mol<br />
Initial MM Energy = -16036.460617 kcal/mol<br />
QUANTUMm Energy = -33719.154699 kcal/mol<br />
<strong>QM</strong> Energy = -14279.192571 kcal/mol<br />
MM Energy = -19439.962129 kcal/mol<br />
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