Researchers at the Center seek solutions in frontier problems in quantum and classical molecular simulations to address protein-related human diseases, bioenergy, and carbon nanomaterials. The main systems that we are currently working on include:
- Proteins associated to various types of cancer in humans (e.g., prostate and breast), as well as metabolic disorders, such as diabetes, obesity, and inflammation;
- Human variants of hemoglobins associated with several sickle-cell pathologies in Brazilian populations;
- Molecular simulations of carbohydrate modifying enzymes for the production of renewable biofuels and chemical commodities from lignocellulosic biomass;
- Molecular aspects of plant cell wall architecture;
- Molecular understanding of structure/function relations in photosynthetic protein complexes.