Ursula Röthlisberger authors review in Chemical Reviews
© Ursula Rothlisberger/EPFL
Ursula Röthlisberger has authored a review on quantum mechanical/molecular mechanical molecular dynamics simulations of biological systems.
The review focuses on the current state-of-the-art of mixed quantum mechanical/molecular mechanical (QM/MM) simulation methods. These approaches can study quantum phenomena in complex classical environments, such as chemical reactions in biological systems. The review is co-authored with Elisabeth Brunk, an ex-PhD student of Professor Röthlisberger.
QM/MM molecular dynamics approaches draw from the fact that quantum mechanical phenomena lie at the base of biological processes like light harvesting, photosynthesis, respiration, magnetoreception, and our sensory perceptions of vision, olfaction, and taste. But the description of such macromolecular systems with tens-to-hundreds of thousands of atoms becomes intractable at the full quantum mechanical level.
QM/MM approaches were introduced in 1976, and have been seminal in treating quantum phenomena in realistic biological systems. These methods reduce the required computational effort by modelling the systems into separate, yet interacting, quantum and classical subsystems. The review covers the basic theory behind QM/MM, moves on to practical implementation, gives examples with a cross-disciplinary scope, and concludes with possible future directions for the field.
Ursula Röthlisberger came to EPFL as Associate Professor of Computational Chemistry and Biochemistry in 2002. She became Full Professor in 2009 and heads the Laboratory of Computational Chemistry and Biochemistry. She has published nearly 300 articles and was awarded the Ruzicka medal and the 2005 Dirac medal of the World Organization of Theoretically Oriented Chemists (WATOC). She was recently elected to become a member of the prestigious International Academy of Quantum Molecular Sciences (IAQMS), which counts among their members many of the top quantum chemists/physicists.
Her research focuses on developing density functional-based mixed QM/MM simulations for ground and excited states, and applying them to solve problems in biology and materials science.
Reference
Brunk E, Rothlisberger U. Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States.Chemical Reviews 115 (12), pp 6217–6263, 24 June 2015. DOI: 10.1021/cr500628b