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Subject
Biomolecular simulation (membrane proteins) / application of bacterial membrane proteins for vaccine production / bioengineering (bacterial H2 production)
- Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis. Schneider, A., Lystbaek, T.B., Markthaler, D., Hansen, N. & Hauer, B. Nat. Commun. 15, 4925 (2024).
- Analytic free-energy expression for the 2D-Ising model and perspectives for battery modeling. Markthaler, D. & Birke, K.P. Batteries 9, 489 (2023).
- Computational prediction of extracellular loops of the Por39 outer membrane porin of Rhodospirillum rubrum suitable for epitope surface display. Markthaler, D. & Ghosh, R. Comput. Struct. Biotechnol. J. 21, 2483-2494 (2023).
- Binding free energies for the SAMPL8 CB8 “drugs of abuse” challenge from umbrella sampling combined with hamiltonian replica exchange. Markthaler, D., Kraus, H. & Hansen, N. J. Comput. Aided Mol. Des. 36, 1-9 (2022).
- Exploring the effect of enhanced sampling on protein stability prediction. Markthaler, D., Fleck, M., Stankiewicz, B. & Hansen, N. J. Chem. Theory Comput. 18, 2569-2583 (2022).
- Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B. Markthaler, D. & Hansen, N. Data Br. 39, 107618 (2021).
- Thermodynamik von biologischen Wirt‐Gast‐Komplexen: Thermodiffusion und Bindungsaffinitäten. Markthaler, D., Mohankumar, S., Wiegand, S. & Hansen, N. Chem. Ing. Tech. 92, 1177 (2020).
- Lessons learned from the calculation of one-dimensional potentials of mean force. Markthaler, D., Jakobtorweihen, S. & Hansen, N. Living J. Comput. Mol. Sci. 1, 11073 (2019).
- Insights into noncovalent binding obtained from molecular dynamics simulations. Baz, J., Gebhardt, J., Kraus, H., Markthaler, D. & Hansen, N. Chem. Ing. Tech. 90, 1864-1875 (2018).
- Overcoming convergence issues in free-energy calculations of amide-to-ester mutations in the Pin1-WW domain. Markthaler, D., Kraus, H. & Hansen, N. J. Chem. Inf. Model. 58, 2305-2318 (2018).
- Validation of trimethylamine-N-oxide (TMAO) force fields based on thermophysical properties of aqueous TMAO solutions. Markthaler, D., Zeman, J., Baz, J., Smiatek, J. & Hansen, N. J. Phys. Chem. B 121, 10674-10688 (2017).
- Molecular simulations of thermodynamic properties for the system α-cyclodextrin/alcohol in aqueous solution. Markthaler, D., Gebhardt, J., Jakobtorweihen, S. & Hansen, N. Chem. Ing. Tech. , 1306-1314 (2017).
- Working in industry: Process engineer in process design, Chemgineering Germany GmbH, Germany (2024-2025)
- Research associate and project manager, hydrogen technologies group, Fraunhofer Institute for Manufacturing Engineering and Automation IPA, Germany (2022)
- Postdoc, Dept. of Bioenergetics (Robin Ghosh lab), IBBS, University of Stuttgart, Germany (2020-2021, 2023)
- PhD in molecular simulation of biological molecules, ITT, University of Stuttgart, Germany (2020)
- Dipl.-Ing., Bioengineering, Karlsruhe Institute of Technology (KIT), Germany (2013)
Institute for Energy Efficiency in Production (EEP), University of Stuttgart, Nobelstr. 12, D-70569 Stuttgart