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DISCOVERY STUDIO

Optimize your drug discovery process with a flexible application that delivers  predictive science to its required depth.

Life Sciences Modeling & Simulation

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Simulations

Study key biomolecular systems by using molecular geometries, spatial alignments, and energetics to simulate potential interactions of macromolecules, ligands, cofactors, membrane surfaces, and metal ions.

Discovery Studio includes tools for:

  • Protein ionization
  • pK estimation
  • Entropy estimation (MM-PBSA/MM-GBSA)
  • Docking and scoring (CHARMm)
  • Rational and fast, flexible docking
  • Forcefield calculations (CHARMm, charmm 19,22, 27, MMFF, CFF)
  • Macromolecule simulations (MM/MD calculations, implicit solvation, minimization, production schemes)
  • QM/MM calculations (DMol3 / CHARMm)
  • High-throughput, trajectory-output analysis
  • Simulation-workflow customization
  • Ability to run simulations using the NAMD code from University of Illinois at Urbana-Champaign (separate license and configuration required)

Read the Discovery Studio Simulations Datasheet

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