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S. Jakobtorweihen · SciRah

Researcher profile · Semantic Scholar

S. Jakobtorweihen

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S. Jakobtorweihen — researcher profile on SciRah

h-index: 24
Works: 53
Citations: 1,406

Most-cited papers

Prediction of micelle/water and liposome/water partition coefficients based on molecular dynamics simulations, COSMO-RS, and COSMOmic.
T. Ingram, S. Storm, Linda Kloss, Tanja Mehling +2 more
2013Langmuir92 citations
Semantic Scholar
Thermodynamic and Transport Properties Modeling of Deep Eutectic Solvents: A Review on gE-Models, Equations of State, and Molecular Dynamics
Andrés González de Castilla, J. P. Bittner, Simon Müller, S. Jakobtorweihen +1 more
2019Journal of Chemical and Engineering Data83 citations Open access
Semantic Scholar
Shedding light on the puzzle of drug-membrane interactions: Experimental techniques and molecular dynamics simulations.
D. Lopes, S. Jakobtorweihen, C. Nunes, B. Sarmento +1 more
2017Progress in lipid research75 citations
Semantic Scholar
Molecular dynamics simulation of SDS and CTAB micellization and prediction of partition equilibria with COSMOmic.
S. Storm, S. Jakobtorweihen, I. Smirnova, A. Panagiotopoulos
2013Langmuir66 citations
Semantic Scholar
Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic.
S. Jakobtorweihen, A. Zuniga, T. Ingram, Thomas Gerlach +2 more
2014Journal of Chemical Physics61 citations
Semantic Scholar
Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane–water partition coefficients
S. Jakobtorweihen, T. Ingram, I. Smirnova
2013Journal of Computational Chemistry59 citations
Semantic Scholar
In-Depth Study of the Influence of Host-Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems
Nils E. R. Zimmermann, S. Jakobtorweihen, E. Beerdsen, B. Smit +1 more
200756 citations Open access
Semantic Scholar
Impact of deep eutectic solvents (DESs) and individual DES components on alcohol dehydrogenase catalysis: Connecting experimental data and molecular dynamics simulations
J. P. Bittner, Ningning Zhang, Lei Huang, Pablo Domínguez de María +2 more
2021Green Chemistry55 citations Open access
Semantic Scholar
Molecular simulation of alkene adsorption in zeolites
S. Jakobtorweihen, Niels Hansen, F. Keil
200554 citations
Semantic Scholar
Reactive Monte Carlo and grand-canonical Monte Carlo simulations of the propene metathesis reaction system.
Niels Hansen, S. Jakobtorweihen, F. Keil
2005Journal of Chemical Physics54 citations
Semantic Scholar
Validation and Comparison of Force Fields for Native Cyclodextrins in Aqueous Solution.
J. Gebhardt, Catharina Kleist, S. Jakobtorweihen, Niels Hansen
2017Journal of Physical Chemistry B51 citations
Semantic Scholar
Solubilization in mixed micelles studied by molecular dynamics simulations and COSMOmic.
S. Storm, S. Jakobtorweihen, I. Smirnova
2014Journal of Physical Chemistry B43 citations
Semantic Scholar
Combining reactive and configurational-bias Monte Carlo: confinement influence on the propene metathesis reaction system in various zeolites.
S. Jakobtorweihen, Niels Hansen, F. Keil
2006Journal of Chemical Physics42 citations
Semantic Scholar
Diffusion of chain molecules and mixtures in carbon nanotubes: the effect of host lattice flexibility and theory of diffusion in the Knudsen regime.
S. Jakobtorweihen, C. P. Lowe, F. Keil, B. Smit
2007Journal of Chemical Physics40 citations Open access
Semantic Scholar
Investigating Biomolecules in Deep Eutectic Solvents with Molecular Dynamics Simulations: Current State, Challenges and Future Perspectives
J. P. Bittner, Irina Smirnova, S. Jakobtorweihen
2024Molecules38 citations Open access
Semantic Scholar
Molecular Modeling of Triton X Micelles: Force Field Parameters, Self-Assembly, and Partition Equilibria.
Denitsa Yordanova, I. Smirnova, S. Jakobtorweihen
2015Journal of Chemical Theory and Computation38 citations
Semantic Scholar
Solute Partitioning in Micelles: Combining Molecular Dynamics Simulations, COSMOmic, and Experiments.
Denitsa Yordanova, Eric Ritter, Thomas Gerlach, J. Jensen +2 more
2017Journal of Physical Chemistry B37 citations
Semantic Scholar
Molecular dynamics simulations of various micelles to predict micelle water partition equilibria with COSMOmic: Influence of micelle size and structure
Eric Ritter, Denitsa Yordanova, Thomas Gerlach, I. Smirnova +1 more
201637 citations
Semantic Scholar
Modeling Alcohol Dehydrogenase Catalysis in Deep Eutectic Solvent/Water Mixtures
Lei Huang, J. P. Bittner, Pablo Domínguez de María, S. Jakobtorweihen +1 more
2019ChemBioChem36 citations Open access
Semantic Scholar
Temperature and size effects on diffusion in carbon nanotubes.
S. Jakobtorweihen, F. Keil, B. Smit
2006Journal of Physical Chemistry B36 citations Open access
Semantic Scholar
A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: loading dependence of self-diffusion in carbon nanotubes.
S. Jakobtorweihen, C. P. Lowe, F. Keil, B. Smit
2006Journal of Chemical Physics36 citations Open access
Semantic Scholar
Can cloud point-based enrichment, preservation, and detection methods help to bridge gaps in aquatic nanometrology?
L. Duester, Anne-Lena Fabricius, S. Jakobtorweihen, A. Philippe +4 more
2016Analytical and Bioanalytical Chemistry33 citations Open access
Semantic Scholar
Accessing lipophilicity of drugs with biomimetic models: A comparative study using liposomes and micelles
Daniela R. P. Loureiro, José X. Soares, D. Lopes, Tiago Macedo +6 more
2018European Journal of Pharmaceutical Sciences28 citations
Semantic Scholar
Comparison and Validation of Force Fields for Deep Eutectic Solvents in Combination with Water and Alcohol Dehydrogenase.
J. P. Bittner, Lei Huang, Ningning Zhang, S. Kara +1 more
2021Journal of Chemical Theory and Computation26 citations Open access
Semantic Scholar
Unraveling Alcohol Dehydrogenase Catalysis in Organic–Aqueous Biphasic Systems Combining Experiments and Molecular Dynamics Simulations
Ningning Zhang, J. P. Bittner, Marius Fiedler, Thomas Beretta +3 more
2022ACS Catalysis24 citations Open access
Semantic Scholar
Adsorption of Proteins onto Ion-Exchange Chromatographic Media: A Molecular Dynamics Study
J. Liang, G. Fieg, F. Keil, S. Jakobtorweihen
201223 citations
Semantic Scholar
Micellization and Partition Equilibria in Mixed Nonionic/Ionic Micellar Systems: Predictions with Molecular Models.
Denitsa Yordanova, Eric Ritter, Irina Smirnova, S. Jakobtorweihen
2017Langmuir20 citations
Semantic Scholar
Redox Biocatalysis in Lidocaine‐Based Hydrophobic Deep Eutectic Solvents: Non‐Conventional Media Outperform Aqueous Conditions
Ningning Zhang, Viktoria Lahmann, J. P. Bittner, P. D. de María +3 more
2024ChemSusChem17 citations Open access
Semantic Scholar
Metronidazole within phosphatidylcholine lipid membranes: New insights to improve the design of imidazole derivatives
Daniela Lopes-de-Campos, C. Nunes, B. Sarmento, S. Jakobtorweihen +1 more
2018European journal of pharmaceutics and biopharmaceutics17 citations
Semantic Scholar
Grand canonical molecular dynamics simulations of transport diffusion in geometrically heterogeneous pores
Tina Düren, S. Jakobtorweihen, F. Keil, N. Seaton
200317 citations
Semantic Scholar
Predicting Critical Micelle Concentrations with Molecular Dynamics Simulations and COSMOmic
S. Jakobtorweihen, Denitsa Yordanova, I. Smirnova
201715 citations
Semantic Scholar
Adsorption of alkanes, alkenes and their mixtures in single-walled carbon nanotubes and bundles
S. Jakobtorweihen, F. Keil
200915 citations Open access
Semantic Scholar
Lessons Learned from the Calculation of One-Dimensional Potentials of Mean Force [Article v1.0]
Daniel Markthaler, S. Jakobtorweihen, Niels Hansen
2019Living journal of computational molecular science13 citations Open access
Semantic Scholar
Molecular Dynamics Simulations of a Binary Protein Mixture Adsorption onto Ion-Exchange Adsorbent
J. Liang, G. Fieg, S. Jakobtorweihen
201511 citations
Semantic Scholar
Influence of D-glucose as additive on thermodynamics and physical properties of aqueous surfactant two-phase systems for the continuous micellar extraction
Eric Ritter, R. Racheva, S. Jakobtorweihen, I. Smirnova
201710 citations
Semantic Scholar
A novel approach to calculate protein adsorption isotherms by molecular dynamics simulations.
S. Jakobtorweihen, J. Heuer, T. Waluga
2020Journal of Chromatography A8 citations
Semantic Scholar
Molecular Simulations of Thermodynamic Properties for the System α‐Cyclodextrin/Alcohol in Aqueous Solution
Daniel Markthaler, J. Gebhardt, S. Jakobtorweihen, Niels Hansen
20178 citations Open access
Semantic Scholar
Resolving Gradients in an Ammonia Oxidation Reactor Under Industrial Conditions: A Combined Experimental and Simulation Study
Jan Pottbacker, S. Jakobtorweihen, A. Behnecke, Adnan Abdullah +7 more
2022Social Science Research Network7 citations
Semantic Scholar
Rational Design of Hydrophilic Deep Eutectic Solvents to Outperform Oxidoreductase Activity in Aqueous Media
Ningning Zhang, Estelle Schwarz, J. P. Bittner, S. Jakobtorweihen +3 more
2025ChemCatChem6 citations Open access
Semantic Scholar
Molecular Understanding of Activity Changes of Alcohol Dehydrogenase in Deep Eutectic Solvents.
J. P. Bittner, Ningning Zhang, Pablo Domínguez de María, Irina Smirnova +2 more
2025Journal of Physical Chemistry B6 citations
Semantic Scholar
Ion‐Exchange Adsorption of Proteins: Experiments and Molecular Dynamics Simulations
J. Liang, G. Fieg, S. Jakobtorweihen
20156 citations
Semantic Scholar
Interface-Mediated Mechanism of Action-The Root of the Cytoprotective Effect of Immediate-Release Omeprazole.
Daniela Lopes-de-Campos, C. Pereira-Leite, P. Fontaine, A. Coutinho +5 more
2021Journal of Medicinal Chemistry4 citations
Semantic Scholar
Molecular Dynamics Simulations of Competitive Protein Adsorption onto Chromatographic Media
J. Liang, G. Fieg, S. Jakobtorweihen
20143 citations
Semantic Scholar
Quantitative Chemical Mapping of Pt/Rh Gauze Catalysts for Ammonia Oxidation using Resonant X-ray Tomography
Srashtasrita Das, M. Stuckelberger, Jan Pottbacker, S. Jakobtorweihen +3 more
2024Journal of Physical Chemistry C2 citations Open access
Semantic Scholar
ADDITIONS AND CORRECTIONS: In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems
Nils E. R. Zimmermann, S. Jakobtorweihen, E. Beerdsen, B. Smit +1 more
20102 citations Open access
Semantic Scholar
Development of an All-Atom/Coarse Grain, Mixed Resolution Model for Proteins and their Environment
Jianing Li, Amanda L. Jonsson, S. Jakobtorweihen, Mee Y. Shelley +3 more
20141 citations Open access
Semantic Scholar
Single and Binary Ion‐Exchange Adsorption of Proteins onto Chromatographic Media
J. Liang, G. Fieg, S. Jakobtorweihen
20141 citations
Semantic Scholar
Deciphering alcohol dehydrogenase catalysis in glycerol-based deep eutectic solvents through experimental and computational insights
Ningning Zhang, J. P. Bittner, A. Pfleger, Pablo Domínguez de María +3 more
2026Reaction Chemistry & Engineering0 citations
Semantic Scholar
Mapping the Free Energy Landscape of Protein Adsorption at Solid-Liquid Interfaces
Marius Fiedler, Thomas Waluga, Irina Smirnova, S. Jakobtorweihen
2026Journal of Physical Chemistry B0 citations
Semantic Scholar
Understanding the behavior of alcohol dehydrogenase in deep eutectic solvents: A molecular dynamics study
J. P. Bittner, N. Zhang, P. D. de María, S. Kara +1 more
2022Chemie Ingenieur Technik0 citations
Semantic Scholar

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