Judith Rommel
|
Judith B. Rommel, Institute of Theoretical Chemistry Universität Stuttgart Room 1.836 Pfaffenwaldring 55 D-70569 Stuttgart Germany
Phone: +49 (0)711 / 685-64404 |
 |
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 and Johannes Kästner, J. Comput. Chem. 32, 3456 (2011)
Talks:
- DPG-Frühjahrstagung, Stuttgart, Germany.
Talk: Improvements to the Instanton Method: Tunneling in Large Systems, 12.–16. March 2012 - 4th status seminar of Stuttgart Research Centre
for Simulation Technology and Cluster of Excellence "Simulation Technology"
(SimTech), Bad Boll, Germany.
Talk: Multiscale Simulations of Glutamate Mutase: Understanding Mechanisms for Rational Drug Design, 22. November 2011 - Group seminar Major's group,
Department of Chemistry, Bar-Ilan University, Ramat Gan, Israel.
The Radical Reaction in Glutamate Mutase and Quantum Rates for Large Systems, 31. March 2011 - Group seminar The Marsh Laboratory, Department of Chemistry, University of Michigan, Ann Arbor, Michigan.
The Enzyme Glutamate Mutase: Computational Investigations, 24. January 2011 - Group seminar SUNCAT, SLAC National Accelerator Laboratory, Menlo Park, California.
Tunneling Rates in the Enzyme Glutamate Mutase: the Instanton Method Applied to Large Systems, 11. November 2010 - Group seminar Department of Chemistry (Prof. Todd Martinez), University of Stanford, California.
Tunneling Rates in the Enzyme Glutamate Mutase: the Instanton Method Applied to Large Systems, 4. November 2010 - 46th Symposium on Theoretical Chemistry, Münster, Germany.
Talk: Tunneling Rates in the Enzyme Glutamate Mutase: the Instanton Method Applied to Large Systems, 26.–30. September 2010 - Söllerhaus-Seminar 2010, Mittelberg, Austria. Talk: Radical reactions catalyzed by adenosylcobalamin-dependent glutamate mutase, 27.–30. January 2010
Posters:
- Molecular Kinetics 2011 , Berlin, Germany.
Poster: Instanton Tunneling Rates in Large Systems, September 4 – September 6, 2011 - 9th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain.
Poster: An instanton method for calculating tunneling rates in large systems, July 17 – July 22, 2011 - SimTech 2011 - International Conference on Simulation Technology, Stuttgart, Germany.
Poster: Method development to calculate tunneling rates in the enzyme glutamate mutase, June 14 – June 17, 2011 (Best Poster Award) - 3rd status seminar of Stuttgart Research Centre for Simulation Technology and Cluster of Excellence "Simulation Technology" (SimTech), poster presentation, December 2010
- Gordon Research Conference on
"Computational
Chemistry", Les Diablerets, Switzerland.
Poster: Accurate tunneling rates in coenzyme B12-dependent glutamate mutase, August 29 – September 3, 2010 - First Principles Quantum Chemistry:
from Elementary Reactions to Enzymes, Bad Herrenalb, Germany.
Poster: Simulation of radical reactions with B12-dependent glutamate mutase, April 14 – 17, 2010 - International
Symposium on Theoretical and Computational Chemistry, Mülheim an
der Ruhr, Germany.
Poster: Simulation of radical reactions with B12-dependent glutamate mutase, February 28 – March 2, 2010 - 2nd status seminar of Stuttgart Research Centre for Simulation Technology and Cluster of Excellence "Simulation Technology" (SimTech), poster presentation, December 2009
- European Summer School for
Quantum Chemistry (ESQC) 2009, Torre Normanna, Italy.
Poster: Simulation of radical reactions with B12-dependent glutamate mutase, September 6 – 19 , 2009
Memberships:
Education and Scientific Carrier:
| March/April 2011 | Visiting scholar at Weizmann Institute of Science, Department of Chemical Physics Rehovot, Israel with Eli Pollak |
| January 2011 | Visiting scholar at University of Michigan, Department of Chemistry, with Neil Marsh |
| October/November 2010 | Visiting scholar at SLAC National Accelerator Laboratory, with Hannes Jónsson, University of Iceland |
| since April 2009 | 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 advisor and Helmut Habrecht, Institut of Applied Analysis and Numerical Simulations , Universität Stuttgart as coadvisor |
| 2002–2007 | Study of Mathematics and Biology at Universität Ulm, thesis with Karsten Urban, Institute of Numerical Mathematics. |
Teaching:
- Lecture Programming and Numerical Methods, Institute of Theoretical Chemistry, University of Stuttgart, summer term 2011, Slides
- Seminar Numerical Methods and Their Application in Molecular Simulation on New Computer Architectures (2), SimTech Graduate School seminar, University of Stuttgart, winter term 2010/2011
- Seminar Numerical Methods and Their Application in Molecular Simulation on New Computer Architectures (1), SimTech Graduate School seminar, University of Stuttgart, summer term 2010
- Exercise course Theoretical Chemistry 1, Institute of Theoretical Chemistry, University of Stuttgart, winter term 2009/2010
- Exercise course Numerical Mathematics, Department of Mathematics, University of Ulm, summer term 2007
- Exercise course Linear Algebra for Computer Scientists, Department of Mathematics, University of Ulm, winter term 2006/2007
- Trainingscamp für Mathematik, Department of Mathematics, University of Ulm, September 2006