Gaussian software (commercial license) is used to study several types of molecular problems, namely catalytic mechanisms. However, if we are interested in studying an enzymatic mechanism, the number of atoms …
Theoretical and Computational Chemistry is an exciting, contemporary and broad field. Rooted in chemistry, it straddles the vibrant interfaces between chemistry, physics and biology, and encompasses any application of mathematical and computational techniques to problems and systems of chemical, biological and related interests.
Over the past decade, computational and theoretical chemistry has undergone a revolution triggered by the advent of inexpensive, high-speed desktop computers that can be linked together into powerful parallel clusters. At the same time, computational chemists have also made substantial advances in algorithms and numerical methods that can harness the power of these clusters to simulate molecular behavior and chemical processes.
Our research team bridges the gap between theory and experiment applying and developing state-of-the-art computational tools focusing on Enzymatic Catalysis and Drug Discovery. For that we combine QM/MM Methods, Quantum Mechanics, Molecular Dynamics, Docking, Virtual Screening, and Free Energy Perturbation methods, always in close linking with experiment. In addition several software applications have also been developed and made available to the scientific community.