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Simplifying Molecular Simulations and Analysis with Discovery Studio ®

Discovery Studio (DS) empowers experts and non-experts with intuitive graphics interface setup and analysis for Molecular Simulations using CHARMm (MM/MD), NAMD (MM/MD), DMOL3 (DFT QM) or hybrid MM/QM methods. Multi-step commonly used workflows are greatly simplified through validated workflows (Protocols), such as the Standard Dynamics Cascade. DS Supports arbitrary chemistry (protein, DNA, carbohydrate, lipid, ligand, etc.), millions of atoms, automated residue typing, and vacuum, implicit solvent, explicit water droplet with ions, explicit solvent with ions (periodic boundary restraints/EWALD), or implicit membrane simulations. DS includes full support of multiple processors and grid engines through its robust client-server implementation based on the Accelrys Enterprise Platform (AEP). The AEP also facilitates incorporation of diverse additional functionality including but not limited to chemical informatics and advanced statistics and in addition includes a software development toolkit for incorporation of third party functionality.

Presented by Ken Butenhof, Senior Field Applications Scientist, BIOVIA

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