Dr.-Ing. Sven Jakobtorweihen
Research
- Molecular simulation and modeling of biomembranes and micelles
- Molecular modeling of proteins for biotechnological applications
- Membrane proteins
- Modeling of adsorption and diffusion in nanoporous materials
- Development of new algorithms and software
Teaching
- Statistical Thermodynamics and Molecular Modelling (summer term)
- Applied Thermodynamics: Thermophysical Properties for Industrial Applications (winter term)
Publications
- D. Lopes-de-Campos, C. Nunes, B. Sarmento, S. Jakobtorweihen, S. Reis,
Metronidazole within phosphatidylcholine lipid membranes: New insights to improve the design of imidazole derivatives,
Eur. J. Pharm. Biopharm. 2018, 129, 204–214. - D. R. P. Loureiro, J. X. Soares, D. Lopes, T. Macedo, D. Yordanova, S. Jakobtorweihen, C. Nunes, S. Reis, M. M. M. Pinto, C. M. M. Afonso,
Accessing lipophilicity of drugs with biomimetic models: A comparative study using liposomes and micelles,
Eur. J. Pharm. Sci. 2018, 115, 369-380. - J. Gebhardt, C. Kleist, S. Jakobtorweihen, N. Hansen,
Validation and Comparison of Force Fields for Native Cyclodextrins in Aqueous Solution,
J. Phys. Chem. B 2018, 122, 1608-1626. - D. Yordanova, E. Ritter, I. Smirnova, S. Jakobtorweihen,
Micellization and Partition Equilibria in Mixed Nonionic/Ionic Micellar Systems: Predictions with Molecular Models,
Langmuir 2017, 33, 12306-12316. - S. Jakobtorweihen, D. Yordanova, I. Smirnova,
Predicting Critical Micelle Concentrations with Molecular Dynamics Simulations and COSMOmic,
Chem. Ing. Tech. 2017, 89, 1288-1296. - D. Markthaler, J. Gebhardt, S. Jakobtorweihen, N. Hansen,
Molecular Simulations of Thermodynamic Properties for the System α -Cyclodextrin/Alcohol in Aqueous Solution,
Chem. Ing. Tech. 2017, 89, 1306-1314. - D. Yordanova, E. Ritter, T. Gerlach, J.-H. Jensen, I. Smirnova, S. Jakobtorweihen,
Solute Partitioning in Micelles: Combining Molecular Dynamics Simulations, COSMOmic and Experiments,
J. Phys. Chem. B 2017, 121, 5794-5809. - E. Ritter, R. Racheva, S. Jakobtorweihen, I. Smirnova,
Influence of D-glucose as additive on thermodynamics and physical properties of aqueous surfactant two-phase systems for the continuous micellar extraction,
Chem. Eng. Res. Des. 2017, 121, 149-162. - D. Lopes, S. Jakobtorweihen, C. Nunes, B. Sarmento, S. Reis,
Shedding light on the puzzle of drug-membrane interactions: Experimental techniques and molecular dynamics simulations,
Prog. Lipid Res. 2017, 65, 24–44. - L. Duester, A.-L. Fabricius, S. Jakobtorweihen, A. Philippe, F. Weigl, A. Wimmer, M. Schuster, M. F. Nazar,
Can cloud point-based enrichment, preservation, and detection methods help to bridge gaps in aquatic nanometrology?,
Anal. Bioanal. Chem. 2016, 408, 7551–7557. - E. Ritter, D. Yordanova, T. Gerlach, I. Smirnova, S. Jakobtorweihen,
Molecular dynamics simulations of various micelles to predict micelle water partition equilibria with COSMOmic: Influence of micelle size and structure,
Fluid Phase Equilib. 2016, 422, 43-55. - D. Yordanova, I. Smirnova, S. Jakobtorweihen,
Molecular Modeling of Triton X Micelles: Force Field Parameters, Self-Assembly and Partition Equilibria,
J. Chem. Theory Comput. 2015, 11, 2329–2340. - J. Liang, G. Fieg, S. Jakobtorweihen,
Ion-exchange Adsorption of Proteins: Experiments and Molecular Dynamics Simulations,
Chem. Ing. Tech. 2015, 87, 903-909. - J. Liang, G. Fieg, S. Jakobtorweihen,
Molecular dynamics simulations of a binary protein mixture adsorption onto ion-exchange adsorbent,
Ind. Eng. Chem. Res. 2015, 54, 2794–2802. - S. Jakobtorweihen, A. Chaides Zuniga, T. Ingram, T. Gerlach, F. J. Keil, I. Smirnova,
Predicting Solute Partitioning in Lipid Bilayers: Free Energies and Partition Coefficients from Molecular Dynamics Simulations and COSMOmic,
J. Chem. Phys. 2014, 141, 045102. - S. Storm, S. Jakobtorweihen, I. Smirnova,
Solubilization in Mixed Micelles Studied by Molecular Dynamics Simulations and COSMOmic,
J. Phys. Chem. B 2014, 118, 3593–3604. - S. Storm, S. Jakobtorweihen, I. Smirnova, A. Z. Panagiotopoulos,
Molecular Dynamics Simulation of SDS and CTAB Micellization and Prediction of Partition Equilibria with COSMOmic,
Langmuir 2013, 29, 11582–11592. - S. Jakobtorweihen, T. Ingram, I. Smirnova,
Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane-water partition coefficients,
J. Comput. Chem. 2013, 34, 1332-1340. - T. Ingram, S. Storm, L. Kloss, T. Mehling, S. Jakobtorweihen, I. Smirnova,
Prediction of Micelle/Water and Liposome/Water Partition Coefficients Based on Molecular Dynamics Simulations, COSMO-RS, and COSMOmic,
Langmuir 2013, 29, 3527-3537. - J. Liang, G. Fieg, F. J. Keil, S. Jakobtorweihen,
Adsorption of Proteins onto Ion-Exchange Chromatographic Media: A Molecular Dynamics Study,
Ind. Eng. Chem. Res. 2012, 51, 16049-16058. - N. E. R. Zimmermann, S. Jakobtorweihen, E. Beerdsen, B. Smit, F. J. Keil,
In-Depth Study of the Influence of Host−Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems,
J. Phys. Chem. C 2010, 114, 15546-15546. - S. Jakobtorweihen, F. J. Keil,
Adsorption of alkanes, alkenes and their mixtures in single-walled carbon nanotubes and bundles,
Mol. Simul. 2009, 35, 90-99. - N. E. R. Zimmermann, S. Jakobtorweihen, E. Beerdsen, B. Smit, F. J. Keil,
In-Depth Study of the Influence of Host-Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems,
J. Phys. Chem. C 2007, 111, 17370-17381. - S. Jakobtorweihen, C. P. Lowe, F. J. Keil, B. Smit,
Diffusion of Chain Molecules and Mixtures in Carbon Nanotubes: The Effect of Host Lattice Flexibility and Theory of Diffusion in the Knudsen Regime,
J. Chem. Phys. 2007 127, 024904. - S. Jakobtorweihen, N. Hansen, F. J. Keil,
Combining reactive and configurational-bias Monte Carlo: Confinement influence on the propene metathesis reaction system in various zeolites,
J. Chem. Phys. 2006, 125, 224709. - S. Jakobtorweihen, F. J. Keil, B. Smit,
Temperature and Size Effects on Diffusion in Carbon Nanotubes,
J. Phys. Chem. B 2006, 110, 16332. - S. Jakobtorweihen, C. P. Lowe, F. J. Keil, B. Smit,
A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: Loading dependence of self-diffusion in carbon nanotubes,
J. Chem. Phys. 2006, 124, 154706. - S. Jakobtorweihen, M. G. Verbeek, C. P. Lowe, F. J. Keil, B. Smit,
Understanding the Loading Dependence of Self-Diffusion in Carbon Nanotubes,
Phys. Rev. Lett. 2005, 95, 044501. - N. Hansen, S. Jakobtorweihen, F. J. Keil,
Reactive Monte Carlo and grand canonical Monte Carlo simulations of the propene metathesis reaction system,
J. Chem. Phys. 2005, 122, 164705. - S. Jakobtorweihen, N. Hansen, F. J. Keil,
Molecular simulation of alkene adsorption in zeolites,
Mol. Phys. 2005, 103, 471-489. - Tina Düren, Sven Jakobtorweihen, Frerich J. Keil, Nigel A. Seaton,
Grand canonical molecular dynamics simulations of transport diffusion in geometrically heterogeneous pores,
Phys. Chem. Chem. Phys. 2003, 5, 369-375.
Conference contributions for which abstract or conference proceeding are online available
- S. Jakobtorweihen, D. Lopes, C. Nunes, S. Reis, I. Smirnova,
Drug-membrane interactions at different pH values: Molecular dynamics simulations in combination with experimental techniques,
251st ACS National Meeting, San Diego, USA, March 13-17 2016. abstract - E. Ritter, S. Jakobtorweihen, I. Smirnova,
Reaktivextraktion von cis-cis -Muconsäure in mizellaren Systemen,
Chem. Ing. Tech. 2014, 86, 1506-1506. - J. Liang, G. Fieg, S. Jakobtorweihen,
Molecular Dynamics Simulations of Competitive Protein Adsorption onto Chromatographic Media,
in In Computer Aided Chemical Engineering; Klemeš, J. J., Varbanov, P. S., Liew, P. Y., Eds.; Elsevier, 2014, 33, 937-942. - J. Liang, G. Fieg, S. Jakobtorweihen,
Single and Binary Ion-Exchange Adsorption of Proteins onto Chromatographic Media,
Chem. Ing. Tech. 2014, 86, 1623-1623. - J. Li, A. Jonsson, S. Jakobtorweihen, M. Y. Shelley, G. A. Voth, R. Farid, J. C. Shelley,
Development of an All-Atom/Coarse Grain, Mixed Resolution Model for Proteins and their Environment,
Biophys. J. 2014, 106, 608a. - S. Jakobtorweihen, T. Ingram, I. Smirnova, F. J. Keil,
Vorhersage des Verteilungsverhaltens geladener Stoffe in Biomembranen mit molekularen Methoden,
Chem. Ing. Tech. 2012, 84, 1293-1293. - S. Jakobtorweihen, E. Lyman, L. Lu, G. A. Voth,
Investigating the structure and gating of membrane proteins via simulation of mixed-resolution models,
237th ACS National Meeting Salt Lake City, USA, March 22-26 2009. abstract - S. Jakobtorweihen, N. Hansen, F. J. Keil,
Adsorption von Alkanen und Alkenen in Kohlenstoff-Nanoröhrchen und Zeolithen,
Chem. Ing. Tech. 2007, 79, 1421-1421. - S. Jakobtorweihen, N. Hansen, F. J. Keil,
Molekulare Simulation der Adsorption von Alkenen und ihren Mischungen in Zeolithen,
Chem. Ing. Tech. 2004, 76, 1419-1419.