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Protein de-novo Folding
- Methods Development
- Applications
Protein Structure Prediction from Sparse Data
- Methods Development
- Applications
Cheminformatics
- 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
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