QM - Accelrys

Summary/ Future Plans
• QM/MM methods have been shown to provide improvement over
pure force field (CHARMm) calculations
• QM/MM methods have been applied in real-life computational tasks
– Improved partial charges for docking
– Modeling of special interactions such as cation-pi
– Refinement of heme-containing systems
– Optimization of metalloprotein active sites
• accurate interaction energies
• Ongoing validation
– QM/MM-based scoring function
– Comparison of DMol3 ESP charges with AM1-BCC, others
– Torsion profiles (ΔE vs. torsional angle) for select small molecules
• Future developments on QM/MM will be exclusively based on
customer feedback
– QM/MM based scoring function
– Semi-empirical methods for QM
– Modeling reaction mechanisms
© 2007 Accelrys, Inc.
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