CGenFF Suite Overview

The CGenFF Suite offers several utilities to enable molecular dynamics (MD) simulations of biomolecular systems. Force field topologies and parameters for novel compounds can be generated in seconds with the CGenFF program. These compounds can also be covalently linked to amino acids to model covalent protein–ligand interactions. The resulting topologies and parameters can be used as input for standard MD simulations, which can be used to extract dynamic structural and energetic data.

• CGenFF Program:

  Rapidly assign CHARMM General Force Field topologies and parameters for a wide range of drug-like molecules, enabling simulations of compounds in biological environments without extensive, time-consuming parameterization.

• CGenFF for Covalent Ligands:

  Generate CHARMM General Force Field topologies and parameters for amino acids covalently linked to ligands of interest.

• Standard MD Simulations:

  Set up, run, and analyze MD simulations of any protein of interest, including protein–ligand complexes and proteins in the presence of solutes.