Modeling of proteins and ligands for energetic calculations and dynamical interactions to provide binding site preference, thermodynamic properties, and elucidate catalytic pathways.
Molecular Docking
Docking simulations have become one of the most prominent methods for understanding how small molecules interact with larger structures, giving insight into how and where your product will interact with its surroundings in solution. Protein-ligand docking calculations are a very cost-effective tool to test a large number of potential drugs prior to wasting valuable resources in a wet lab setting. We have the expertise to bring you docking characteristics in many use cases, including the following:
- Ligand/protein docking
- Small molecule binding
- Ligand Design
Molecular Biophysics Modeling
Dynamics are a very important aspect of living systems, especially at the sub-cellular level. Simulating intracellular and transmembrane proteins using molecular dynamics methods can prove to be paramount for discovering channel activation pathways and catalytic site preferences.
- Protein/ligand interaction simulations
- Membrane bound protein simulations
- Interaction energies
- Dynamic conformation search
