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Our Approach and Our Goals
Computational methods, including molecular dynamics (MD) simulations and free energy calculations, are increasingly becoming powerful tools in the fields of protein structure prediction and de novo protein design. Despite the continuous advancement of experimental methods, computational tools have proved to be of utmost importance to fill crucial “gaps”, obtain information that is not accessible from experiments, and lead to the discovery of novel biomaterials and therapeutics.
Through the development of novel multidisciplinary computational strategies, combining biophysical-chemistry and engineering principles, our research aims at:
- Designing novel biomaterials with advanced applications, and understanding protein self-assembly at the atomic and molecular level;
- Elucidating the structures of key biomolecular complexes associated with amyloid diseases including diabetes, Alzheimer’s and Parkinson’s and designing novel proteins and compounds that can potentially serve as therapeutics for amyloid diseases;
- Understanding interactions between small chemical compounds and protein receptors in key biological systems such as bacteria proteins;
- Investigating interactions between protein – RNA complexes, and redesigning RNA and protein.