Computational Biochemistry Group

About Us

The Computational Biochemistry Group (CBG) focuses on investigating the dynamics of complex biological systems, elucidating the molecular mechanisms that modulate these systems, and discovering and designing molecules targeting disease-associated proteins. To achieve these goals, our group extensively employs a broad range of state-of-the-art computational techniques, including peptide design, virtual screening, antibody design, molecular docking, and molecular dynamics simulations. These computational approaches allow us to characterize biomolecular structures in their dynamic states and explore conformational changes and molecular interactions that are often difficult to capture experimentally. In addition, integrating computational calculations with experimental thermodynamic and kinetic data obtained in collaboration with experimentalists enhances our understanding of complex biological systems and reveals how modulator molecules influence their structures, dynamics, and activities. Our research also encompasses the initial stages of designing small-molecule modulators, including activators and inhibitors, targeting disease-associated biomolecules. Through these efforts, we aim to uncover the molecular mechanisms underlying biological function and provide a computational foundation for the discovery and development of potential therapeutic molecules.