Index for Research Pages

Protein de-novo Folding

Protein Structure Prediction from Sparse Data


  • Methods Development
    • Chemical Shift Prediction
    • PharmMap
    • Method Development for QSAR Ligand-Based Virtual Screening
    • Development of RosettaQSAR
    • Knowledge-Based Small Molecule Conformational Sampling
    • Novel HTS Datasets Composed to Benchmark Ligand-Based QSAR Modeling
  • Applications
    • mGluR5 Related Neurological Diseases
    • Allosteric Modulators of Neuropeptide Y Receptors
    • Malaria – Inhibition of beta-Hematin Crystallization in Plasmodium falciparum
    • Rapid in silico target identifiication for anti-malarials

Protein-Protein Interactions

  • Applications
    • Structural Characterization of HoxA11
    • HIV Antibody/Antigens Interactions
    • Antibiotics – Protein/Peptide Interfaces
    • Antibody/Antigens Interaction

Ligand Docking

  • Methods Development
    • Rosetta Drug Design
    • Rosetta Design
    • Modeling Partial Covalent Interactions in Protein Ligand Interfaces
    • RosettaLigandEnsemble
    • Drug Design Through Foldit Video Game
  • Applications
    • Structural Determinants of Antidepressant Drugs
    • GPCR Model Building, Refinement, and Ligand Docking
    • HIV-1 Protease Inhibitor Docking
    • Protein-Ligand Interaction as Cancer Therapeutics

Protein Design

  • Applications
    • Evolution of TIM Barrels
    • Chemical Basis of Ligand-Macromolecule Recognition