Antibody Modelling

Using MMGBSA together with extensive molecular dynamic simulations to rebuild CDR loops missing in antibodies structures

Protein-Protein Docking

A Protocol for evaluating and discovering new protein-protein interactions and optimizing binding affinities between existing ones. This algorithm will be extended to dock small molecules to proteins.

Solvent Models/Free Energy

Protein-protein and protein-molecule interacting calculations are very sensitive to accurate free energy calculations. We have optimized state of the art and new solvent models, both implicit and explicit, to narrow down solutions to your problem. This models are used in molecular dynamic simulations, and for post-simulation binding free energy calculations.