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.