Simon Dürr

Peer reviewed publications

  • Kropp, H. M., Dürr, S. L., Peter, C., Diederichs, K. & Marx, A. Snapshots of a modified nucleotide moving through the confines of a DNA polymerase. Proc. Natl. Acad. Sci. 9992-9997, 115(40), 2018 [ doi:10.1073/pnas.1811518115]


  • Ebert, M. C. C. J. C., Dürr, S. L., A. Houle, A., Lamoureux, G. & Pelletier, J. N. Evolution of P450 Monooxygenases toward Formation of Transient Channels and Exclusion of Nonproductive Gases. ACS Catalysis, 7426–7437, 6, 2016   [doi:10.1021/acscatal.6b02154]


  • Dürr, S. L.; Bohuszewicz, O.; Suardiaz, R.; Jambrina, P. G.; Peter, C.; Shao, Y.; Rosta, E.. The Dual Role of Histidine as General Base and Recruiter of a Third Metal Ion in HIV-1 RNase H, 2019.[doi:chemrxiv.8224538.v1]


  • Dürr S. L., Bohuszewicz O, Suardiaz R., Jambrina P.G, Peter C., Shao Y., Rosta E., Novel proton transfer mechanism in the HIV-1 RNase H phosphodiester cleavage, Poster presented at the "QM/MM Methods and Applications" conference 4.9-6.9.2017 in Manchester, UK.

Attended Workshops & Conferences

  • MGMS conference on QM/MM Methods and Applications, 4.9-6.9.2017 at University of Manchester, Manchester, UK.
  • 34th Winter School in Theoretical Chemistry on "Machine Learning in Chemistry", 10.12-13.12.2018 at University of Helsinki, Finnland.
  • Multiscale Modeling from Macromolecules to Cell: Opportunities and Challenges of Biomolecular Simulations - 4.2.2019 - 6.2.2019 at CECAM-HQ-EPFL, Lausanne, Switzerland