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

Connect with us today to learn more about how we can help your team work faster and more efficiently.

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