Chaconlab ChaconLab

Chaconlab C haconLab
Protein modeling

Protein modeling

Modeling 3D structures and their interactions

Multiscale dynamics

Multiscale dynamics

Exploring the macromolecular biomachines dynamics
Hybrid methods

Hybrid methods

Bridging the resolution gap with hybrid methods
Drug Discovery

Drug Discovery

Computer-aided rational drug design and discovery

Protein Modeling

 We develop tools for modeling protein structures and their interactions. This includes novel methods for:

  • Protein-protein docking. Predicting how two or more proteins can interact from their individual unbound components can reveal new insights into the basic principles of molecular recognition. Please check our FRODOCK server based on an improved version of our Fast Rotational DOCKing method. Given the 3D coordinates of two interacting proteins, the server generates very efficiently many potential predictions of how they could interact. 
  • Protein loop prediction is an essential task in protein structure modeling, structural refinement, antibody design, and ion channels modeling. Our RCD+ server is a fast and accurate loop-closure modeling tool.  Accurate all-atom loop predictions and ensembles can be easily generated in only a few minutes.
  • Coarse-grained potential. Knowledge-base ORientational Potential (KORP) is a statistical potential derived from known protein structures by classical Boltzmann inversion that only depends on the pairwise relative orientation and position of three backbone residue atoms. We successfully applied it to protein and loop modeling (KORP), protein-ligand (KORP-PL), and stability prediction upon mutation (KORPM).