Rapid and Automated Parametrization
The CHARMM General Force Field (CGenFF) program enables use of a wide range of diverse drug-like molecules in computer-aided drug design efforts.
Automated Topology Generation and Parameter Assignment for Organic Molecules
Comprehensive parameter files generated by CGenFF contain information on atom connectivities, atom charges, atom types, bond angles, dihedral angles, bond force constants, and the empirical force field parameters required for a range of molecular modeling methods, molecular dynamics simulation packages, and related technologies.
MD SIMULATION CAPABILITIES
SilcsBio’s CGenFF suite is now equipped with standard molecular dynamics (MD) simulation capability that empowers users to conduct in-depth analyses of protein dynamics, ligand interactions, membrane proteins, and simulations with probes. The command-line interface facilitates easy setup, execution, and analysis, covering scenarios such as protein-only, ligand-only, protein-ligand complex (including option for covalently bound ligand), membrane-protein simulations, and probing simulations. This MD module harnesses capabilities of the CGenFF program to easily integrate parameters for small, drug-like molecules for simulations of protein-ligand complexes. For users interested in glycoproteins, SilcsBio’s team of application scientists can provide this modeling service.
BENEFITS
Wide Coverage
CGenFF can be used for >90% of drug-like molecules
Easy to Use
Input a molecular structure in MOL2 format, then CGenFF does the rest!
Compatible
Parameter output format is compatible with CHARMM force field and a range of modeling and simulation packages.
Fast
Parameter generation time in less than 0.01 second per compound on a single core node.
Scalable
Iteratively & rapidly process large number of organic compounds.
Wide Coverage
CGenFF can be used for >90% of drug-like molecules
Easy to Use
Input a molecular structure in MOL2 format, then CGenFF does the rest!
Compatible
Parameter output format is compatible with CHARMM force field and a range of modeling and simulation packages.
Wide Coverage
CGenFF can be used for >90% of drug-like molecules
Easy to Use
Input a molecular structure in MOL2 format, then CGenFF does the rest!
Compatible
Parameter output format is compatible with CHARMM force field and a range of modeling and simulation packages.
ACCELERATE YOUR RESULTS WITH SILCSBIO
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