High Performance Computing in Molecular Modelling

The High Performance Computing in Molecular Modelling uses high-performance supercomputing to simulate chemical and biochemical systems of great interest with atomic and sub-atomic detail. These systems encompass proteins, enzymes, DNA, RNA, biomembranes, and small biomolecules (such as medicinal drugs), all in an aqueous physiologic environment. We are also devoted to the computational study of novel functional materials. Our main goal is to provide a better understanding of how their physicochemical properties can be fine-tuned to specific applications. The association between new materials (nanotubes, graphene) with biomolecules is also an area we work on.

The molecular simulations and molecular modelling we perform are mostly based on the rigorous principles of physics (both classical and quantum mechanics), allowing us to simulate, understand and predict the behavior of (bio)chemical systems with accuracy and reliability.