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Maths & Materials

Dr. Judith B. Rommel

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  • Summary
  • Publications
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    • Welcome to my page!

      Maths, materials, modelling - chemistry.

      Judith B. Rommel is currently a Research Fellow at the Department of Chemistry of the University of Cambridge, United Kingdom. She has a strong multidisciplinary background and is interested in predictive multiscale modelling.

      Below you find more details about her research ranging from materials design over chemisorption on metals and tunnelling in enzymes to mathematical modelling and theory development.

       

      Industrial and academic collaborations are welcome. You find my contact details here.

    • Publications

      The Fragmentation-Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations

      Judith B. Rommel, Johannes Kästner

      J. Am. Chem. Soc. 133, 10195 (2011)

      Adaptive Integration Grids in Instanton Theory Improve the Numerical Accuracy at Low Temperature

      Judith B. Rommel, Johannes Kästner

      J. Chem. Phys. 134, 184107 (2011)

      Locating Instantons in Many Degrees of Freedom

      Judith B. Rommel, T. P. M. (Fedor) Goumans, Johannes Kästner

      J. Chem. Theory Comput. 7, 690 (2011)

      Kinetic Isotope Effects Calculated with the Instanton Method

      Jan Meisner, Judith B. Rommel, Johannes Kästner

       

      J. Comput. Chem. 32, 3456 (2011)

       

      The Role of Tunneling in the Enzyme Glutamate Mutase

      Judith B. Rommel, Yu Liu, Hans-Joachim Werner, Johannes Kästner

      J. Phys. Chem. B 116, 13682 (2012)

      Improvements to the Instanton Method: Tunneling Rates in the Enzyme Glutamate Mutase

      Judith B. Rommel

      PhD thesis, University of Stuttgart, Germany, 2012

      Reaction Mechanism of the Bicopper Enzyme Peptidylglycine-alpha-Hydroxylating Monooxygenase

      Enrique Abad, Judith B. Rommel, Johannes Kästner

      J. Biol. Chem. 289, 13726 (2014)

      Shallow-tunnelling correction factor for use with Wigner–Eyring transition-state theory

      Yanchuan Zhang, Judith B. Rommel, Marko T. Cvitaš, Stuart C. Althorpe

      Phys. Chem. Chem. Phys. 16, 24292 (2014)

      Tau Leaping for Molecular Kinetics of Glycine Clusters on Cu(110)

      Judith B. Rommel

      Zenodo. http://doi.org/10.5281/zenodo.159466

      Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations

      Adrian N. Beyer, Jeremy O. Richardson, Peter J. Knowles, Judith Rommel, Stuart C. Althorpe

      J. Phys. Chem. Lett., 2016, 7 (21), pp 4374–4379

    • My Research

      My research focuses on predictive multiscale modelling in inorganic materials (e.g. chemisorption on metal surfaces), organic materials (e.g. enzymes), and theory development.

      Chemisorption on Metals

      Chemisorption is crucial for a wide number of industrial processes. We use a multi-scale approach to bridge electronic structure models in the femtosecond range to models of molecular kinetics on the nanosecond time scale.

      • Close collaboration with experimentalists

      Tunnelling in Enzymes

      The enzyme glutamate mutase catalyses a radical reaction. A multiscale approach combining quantum mechanics with molecular mechanics (QM/MM) showed:

      • the reaction proceeds via a fragmentation-recombination mechanism;

      • the influence of the enzyme is mainly electrostatical and to a lesser degree sterical;

      • new promising experimental targets.

       

       You find more details in my PhD thesis and in my publications.

      Theory - Mathematics - Modelling

      Development of concepts, theories, and models for multi-scale modelling requires:

      • Uncertainty and error quantification in molecular modelling
      • Model validation and verification
      • Finding sound mathematical models and concepts to describe chemical systems.
    • Curriculum Vitae


      since 2013 Research Fellow of St. Edmund's College and Department of Chemistry, Cambridge, UK.
      2016 -2017 Knowledge Transfer Fellow Dassault Systèmes BIOVIA, Cambridge, United Kingdom.
      2012 - 2014 Fedor-Lynen Reserach Fellow of the Alexander von Humboldt Foundation, University of Cambridge, Department of Chemistry, Cambridge, UK, joint project with Prof. David Wales and Prof. Stuart Althorpe.
      2009 – 2012 Research associate and PhD student at Stuttgart Research Centre for Simulation Technology and Cluster of Excellence "Simulation Technology" (SimTech) with Johannes Kästner, Universität Stuttgart, Institute of Theoretical Chemistry as main adviser and Helmut Harbrecht as coadviser.

      Mar. - Apr. 2011 Visiting scholar at Weizmann Institute of Science, Department of Chemical Physics Rehovot, Israel with Eli Pollak
      Jan. 2011 Visiting scholar at University of Michigan, Department of Chemistry, with Neil Marsh
      Oct. - Nov. 2010 Visiting scholar at SLAC National Accelerator Laboratory, with Hannes Jónsson, University of Iceland

      2008 - 2009 Teacher for Mathematics and Biology, German academic high school (Gymnasium), Germany.

      2002 - 2007 Studying Mathematics and Biology at Universität Ulm, thesis with Karsten Urban, Institute of Numerical Mathematics.

       

      Memberships:

      Deutsche Physikalische Gesellschaft (DPG), in English: German Physical Society

      Arbeitsgemeinschaft Theoretische Chemie (AGTC)

       

    • Talks & Posters

      You find a full list of my invited and contributed talks and 15 posters at conferences, universities, and companies in various countries including Europe, Israel, and USA in this pdf.

    • Research Field

      Theoretical and Computational Chemistry

      My research field is theoretical and computational chemistry, an interdisciplinary research area. Based on high performance computer simulations I work on

      • exploring the potential of new materials, catalysts and medical drugs,
      • predicticting new molecules and materials,
      • understanding puzzling questions from experiments in chemistry, physics and biology.

      Computer simulations save experimental costs and time and give in synergy with experiment a broader understanding of the scientific results.

      Research Methods

      The simulation methods in the field range from methods with roots in theoretical chemistry over theoretical physics to mathematics, engineering and computer science. The research includes among many other examples

      • quantum chemical analysis of structure and electronic properties of materials, solid states and condensed matters,
      • classical force field based methods (molecular mechanics) for protein ligand interactions,
      • combined quantum - classical methods (QM/MM) to explore the reaction mechanisms of enzymes,
      • quantum statistical methods to understand the role of tunnelling during catalytic reactions.
    • Teaching

      You find a full list of courses I tought in this pdf.

    • Contact

      Here you have a couple of ways to get in touch with me.

      Email address

      jbr36 "at" cam "dot" ac "dot" uk

      Department of Chemistry
      Lensfield Road
      CB2 1EW Cambridge
      United Kingdom

      LinkedIn

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