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PIPELINE PILOT

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CHARMm Component Collection for Pipeline Pilot

Molecular Mechanics and Molecular Dynamics Simulations

The CHARMm® Component Collection offers a powerful set of components for simulating biological molecules based on the well validated CHARMm engine. This collection of components extends standard capabilities of Pipeline Pilot™ to include stable and accurate molecular mechanics and molecular dynamics simulation of proteins, nucleic acids, small molecules, and protein-ligand complexes.

With the CHARMm Component Collection, you can create customized simulation workflows, enabling you to:

  • Assign forcefield types and parameters
  • Score docked ligands using the Molecular Mechanics-Poisson Boltzmann with the Surface Area (MM-PBSA) or Molecular Mechanics-Generalized Born with Surface Area (MM-GBSA) method
  • Dock ligands using the CDOCKER method
  • Run customized scripts created with the CHARMm scripting language
  • Perform molecular mechanics and molecular dynamics on proteins or protein-ligand complexes using a variety of forcefields, methods and solvent models

Read the CHARMm Component Collection Datasheet

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