Ursula Röthlisberger

Ursula Röthlisberger is a professor of computational chemistry at École Polytechnique Fédérale de Lausanne. She works on density functional theory using mixed quantum mechanical/molecular mechanical methods. She is an associate editor of the American Chemical Society Journal of Chemical Theory and Computation and a fellow of the American Association for the Advancement of Science.

Early life and education Röthlisberger was born in 1964 in Solothurn. She studied physical chemistry at the University of Bern. She earned her diploma under the supervision of Ernst Schumacher in 1988. She joined IBM Research – Zurich as a doctoral student with Wanda Andreoni.

Research and career Röthlisberger was appointed assistant professor at ETH Zurich in 1996. She joined École Polytechnique Fédérale de Lausanne as an associate professor in 2002 and was made full professor in 2009.

Röthlisberger works on density functional theory, extending the Car-Parrinello method to include QM/MM simulations in a code called CPMD. QM/MM systems treat the electronically active part of a molecular structure as a quantum mechanical system, whereas the rest of the molecule is treated classically using molecular mechanics. She uses her hybrid Car–Parrinello systems to study enzymatic reactions to design biomimetic compounds. In 2017 she demonstrated that taking Auranofin whilst on RAPTA-T enhances the activity of the anti-cancer drug.

She teaches classes in Monte Carlo simulations and molecular dynamics.

Advocacy and engagement Röthlisberger supports young women scientists and is involved with mentoring of early career researchers. She contributed to the book A Journey into Time in Powers of Ten. She is involved with scientific art, which is regularly used on the journals in which she publishes.

Awards and honours 2001 Swiss Federal Institute of Technology at Zurich Ruzicka Prize 2016 The Swiss Foundation for the Doron Prize 2018 American Association for the Advancement of Science Fellow