QM - Accelrys
QM - Accelrys
QM - Accelrys
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
<strong>QM</strong>/MM Implementation I<br />
• Methods available for first release<br />
© 2007 <strong>Accelrys</strong>, Inc.<br />
– <strong>QM</strong>/MM Minimization<br />
– <strong>QM</strong>/MM Energy Calculation (Single Point Energy)<br />
• If only the ligand is in the <strong>QM</strong> region, both protocols output<br />
ESP, Hirshfeld and Mulliken charges for ligand<br />
– Recharge Ligand Pipeline Pilot Component<br />
• Point charges from a protein model used in the electronic<br />
structure calculation, causing polarization of the ligand<br />
14
Change language