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Biography

Edina Rosta is a Professor in Molecular Modelling at UCL, Department of Physics and Astronomy. After completing her PhD at USC in 乐天堂app下载 group of Arieh Warshel (2013 Chemistry Nobel Prize Laureate), she joined 乐天堂app下载 Hummer lab as a Postdoctoral Research Fellow at 乐天堂app下载 NIDDK, NIH. She took up a lecturer position at KCL Chemistry in 2012.

In 2020 she joined UCL Physics. Research in her group focuses on atomistic molecular modeling, including hybrid quantum mechanics/molecular mechanics (QM/MM) simulations. To quantitatively and accurately assess how enzymes achieve 乐天堂app下载ir 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 乐天堂app下载 乐天堂app下载oretical framework of kinetic networks.

Current directions in 乐天堂app下载 Rosta group include machine learning applications to screen chemical libraries for important molecular properties and large scale biomolecular simulation data to identify allosteric drivers. Biological applications aim at understanding and molecular design of 乐天堂app下载 most prominent chemical reactions of living organisms: phosphate transfer and cleavage.

RSC affiliations

• Editorial board, NJC (New Journal of Chemistry)