QM - Accelrys
QM - Accelrys
QM - Accelrys
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MM engine: CHARMm<br />
• CHARMm: the industry standard for simulation of macromolecules and protein-ligand systems<br />
• Constant Forcefield development<br />
– Alex MacKerell, Charlie Brooks, Bernard Brooks, <strong>Accelrys</strong>, Others<br />
• Most comprehensive simulation package available<br />
– MM, MD<br />
– CDOCKER<br />
– Free Energy Perturbation (FEP)<br />
– MM-PB/GB SA Scoring<br />
– Normal Mode analysis<br />
– RDOCK (refinement of Protein-Protein docking)<br />
– ChiRotor, Looper<br />
– Replica Exchange Molecular Dynamics (REMD)<br />
– Three implicit membrane models<br />
• GBSW, GBSA-IM, IMM1<br />
– Umbrella sampling<br />
– Monte Carol simulations<br />
– Physics-based pK Prediction and Protein Ionization<br />
– Constant-pH MD<br />
– And many more!<br />
• Strong UI support in Discovery Studio<br />
– Antibody Modeling<br />
– Implicit Membrane Modeling<br />
– Receptor-Flexible Docking<br />
© 2007 <strong>Accelrys</strong>, Inc.<br />
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