CHARMm Component Collection for the SciTegic Platform

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 that include:

• 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