Professor of Molecular Modelling, University College London
Biography
Dr. Edina Rosta is a Professor of Molecular Modelling at UCL. After completing her PhD at USC in the group of Arieh Warshel (2013 Chemistry Nobel Prize Laureate), she joined the Hummer lab as a Postdoctoral Research Fellow at the NIDDK, NIH. She took up a lecturer position at KCL Chemistry in 2012. In 2020 she joined UCL Physics. Current research in her group focuses on atomistic modelling, including hybrid quantum mechanics/molecular mechanics (QM/MM) simulations. To quantitatively and accurately assess how enzymes achieve their extraordinary efficiency and specificity in performing chemical reactions, she develops modern enhanced sampling methods including novel algorithms to calculate molecular kinetics from biased molecular simulations using the theoretical framework of kinetic networks. Biological applications aim at understanding and molecular design concerning the most prominent chemical reactions of living organisms: phosphate transfer and cleavage.