Laboratory of Computational Chemistry and Biochemistry

The Laboratory of Computer Chemistry and Biochemistry (LCBC) at EPFL focuses on developing hybrid quantum mechanics-molecular mechanics (QM MM) methods for simulations of chemical and biological systems. They specialize in ab initio molecular dynamics (MD) simulations based on density functional theory, particularly in investigating DNA damage formation and repair, metal-based anticancer drugs, and metalloprotein design. LCBC integrates QM MM techniques with classical molecular dynamics and machine learning to study biological systems, aiming to design proteins that bind cofactors with complex electronic structures like zinc.