2024

• Redox biocatalysis in lidocaine-based hydrophobic deep eutectic solvents: non-conventional media outperform aqueous conditions
  Zhang, Ningning; Lahmann, Viktoria; Bittner, Jan Philipp; Domínguez de María, Pablo; Jakobtorweihen, Sven; Smirnova, Irina; Kara, Selin
  ChemSusChem (in Press): (2024)
  Open Access | Verlags DOI
• Quantitative chemical mapping of Pt/Rh gauze catalysts for ammonia oxidation using resonant X-ray tomography
  Das, Srashtasrita; Stuckelberger, Michael E.; Pottbacker, Jan; Jakobtorweihen, Sven; Schroer, Christian G.; Horn, Raimund; Sheppard, Thomas
  Journal of Physical Chemistry C 128 (12): 5053-5063 (2024)
  Open Access | Verlags DOI
• Investigating biomolecules in deep eutectic solvents with molecular dynamics simulations : current state, challenges and future perspectives
  Bittner, Jan Philipp; Smirnova, Irina; Jakobtorweihen, Sven
  Molecules 29 (3): 703 (2024)
  Open Access | Verlags DOI

2022

• Unraveling Alcohol Dehydrogenase Catalysis in Organic-Aqueous Biphasic Systems Combining Experiments and Molecular Dynamics Simulations
  Zhang, Ningning; Bittner, Jan Philipp; Fiedler, Marius; Beretta, Thomas; Domínguez de María, Pablo; Jakobtorweihen, Sven; Kara, Selin
  ACS Catalysis 12 (15): 9171-9180 (2022-08-05)
  Open Access | Verlags DOI
• Resolving gradients in an ammonia oxidation reactor under industrial conditions: A combined experimental and simulation study
  Pottbacker, Jan; Jakobtorweihen, Sven; Behnecke, Anna-Sophia; Abdullah, Adnan; Özdemir, Melis; Warner, Maximilian; Menon, Mohan; Bujalski, Jakub Michał; Waller, David; Korup, Oliver; Horn, Raimund
  Chemical Engineering Journal 439: 135350 (2022-07-01)
  Verlags DOI
• Impact of deep eutectic solvents (DESs) and individual des components on alcohol dehydrogenase catalysis: connecting experimental data and molecular dynamics simulations
  Bittner, Jan Philipp; Zhang, Ningning; Huang, Lei; Domínguez de María, Pablo; Jakobtorweihen, Sven; Kara, Selin
  Green Chemistry 24 (3): 1120-1131 (2022-02-07)
  Open Access | Verlags DOI

2021

• Comparison and Validation of Force Fields for Deep Eutectic Solvents in Combination with Water and Alcohol Dehydrogenase
  Bittner, Jan Philipp; Huang, Lei; Zhang, Ningning; Kara, Selin; Jakobtorweihen, Sven
  Journal of Chemical Theory and Computation 17 (8): 5322-5341 (2021-08-10)
  Open Access | Verlags DOI
• Interface-Mediated Mechanism of Action - The Root of the Cytoprotective Effect of Immediate-Release Omeprazole
  Lopes-de-Campos, Daniela; Pereira-Leite, Catarina; Fontaine, Philippe; Coutinho, Ana; Prieto, Manuel; Sarmento, Bruno; Jakobtorweihen, Sven; Nunes, Cláudia; Reis, Salette
  Journal of Medicinal Chemistry 64 (8): 5171-5184 (2021-04-22)
  Verlags DOI

2020

• A novel approach to calculate protein adsorption isotherms by molecular dynamics simulations
  Jakobtorweihen, Sven; Heuer, Jonas; Waluga, Thomas
  Journal of Chromatography A (1620): 460940 (2020-06-07)
  Verlags DOI
• Modeling alcohol dehydrogenase catalysis in deep eutectic solvent/water mixtures
  Huang, Lei; Bittner, Jan Philipp; Domínguez de María, Pablo; Jakobtorweihen, Sven; Kara, Selin
  ChemBioChem 6 (21): 811-817 (2020-03-16)
  Open Access | Verlags DOI
• Thermodynamic and transport properties modeling of deep eutectic solvents: a review on gE-models, equations of state, and molecular dynamics
  González de Castilla, Andrés; Bittner, Jan Philipp; Müller, Simon; Jakobtorweihen, Sven; Smirnova, Irina
  Journal of Chemical and Engineering Data 3 (65): 943-967 (2020)
  Open Access | Verlags DOI

2019

• Lessons learned from the calculation of one-dimensional potentials of mean force [Article v1.0]
  Markthaler, Daniel; Jakobtorweihen, Sven; Hansen, Niels
  Living Journal of Computational Molecular Science 1 (2): 11073 (2019)
  Open Access | Verlags DOI

2018

• Metronidazole within phosphatidylcholine lipid membranes: New insights to improve the design of imidazole derivatives
  Lopes-de-Campos, Daniela; Nunes, Cláudia; Sarmento, Bruno; Jakobtorweihen, Sven; Reis, Salette
  European Journal of Pharmaceutics and Biopharmaceutics (129): 204-214 (2018-08)
  Verlags DOI
• Accessing lipophilicity of drugs with biomimetic models: A comparative study using liposomes and micelles
  Loureiro, Daniela R. P.; Soares, José X.; Lopes, Daniela; Macedo, Tiago; Yordanova, Denitsa; Jakobtorweihen, Sven; Nunes, Cláudia; Reis, Salette; Pinto, Madalena M. M.; Afonso, Carlos M. M.
  European Journal of Pharmaceutical Sciences (115): 369-380 (2018-03-30)
  Verlags DOI
• Validation and Comparison of Force Fields for Native Cyclodextrins in Aqueous Solution
  Gebhardt, Julia; Kleist, Catharina; Jakobtorweihen, Sven; Hansen, Niels
  Journal of Physical Chemistry B 5 (122): 1608-1626 (2018-02-08)
  Verlags DOI

2017

• Micellization and partition equilibria in mixed nonionic/Ionic micellar systems: predictions with molecular models
  Yordanova, Denitsa; Ritter, Eric; Smirnova, Irina; Jakobtorweihen, Sven
  Langmuir 43 (33): 12306-12316 (2017-10-31)
  Verlags DOI
• Predicting critical micelle concentrations with molecular dynamics simulations and COSMOmic
  Jakobtorweihen, Sven; Yordanova, Denitsa; Smirnova, Irina
  Chemie-Ingenieur-Technik 10 (89): 1288-1296 (2017-10-01)
  Verlags DOI
• Molecular simulations of thermodynamic properties for the system α-cyclodextrin/alcohol in aqueous solution
  Markthaler, Daniel; Gebhardt, Julia; Jakobtorweihen, Sven; Hansen, Niels
  Chemie-Ingenieur-Technik 10 (89): 1306-1314 (2017)
  Open Access | Verlags DOI
• Solute partitioning in micelles: combining molecular dynamics simulations, COSMOmic, and experiments
  Yordanova, Denitsa; Ritter, Eric; Gerlach, Thomas; Jensen, Jan-Hendrik; Smirnova, Irina; Jakobtorweihen, Sven
  Journal of Physical Chemistry B 23 (121): 5794-5809 (2017-06-15)
  Verlags DOI
• Influence of D-glucose as additive on thermodynamics and physical properties of aqueous surfactant two-phase systems for the continuous micellar extraction
  Ritter, Eric; Racheva, Ralena Rumenova; Jakobtorweihen, Sven; Smirnova, Irina
  Chemical Engineering Research and Design (121): 149-162 (2017)
  Verlags DOI
• Shedding light on the puzzle of drug-membrane interactions: Experimental techniques and molecular dynamics simulations
  Lopes, Daniela; Jakobtorweihen, Sven; Nunes, Cláudia; Sarmento, Bruno; Reis, Salette
  Progress in Lipid Research (65): 24-44 (2017-01)
  Verlags DOI

2016

• Molecular dynamics simulations of various micelles to predict micelle water partition equilibria with COSMOmic: Influence of micelle size and structure
  Ritter, Eric; Yordanova, Denitsa; Gerlach, Thomas; Smirnova, Irina; Jakobtorweihen, Sven
  Fluid Phase Equilibria (422): 43-55 (2016-08-25)
  Verlags DOI
• Can cloud point-based enrichment, preservation, and detection methods help to bridge gaps in aquatic nanometrology?
  Duester, Lars; Fabricius, Anne-Lena; Jakobtorweihen, Sven; Philippe, Allan; Weigl, Florian; Wimmer, Andreas; Schuster, Michael; Nazar, Muhammad Faizan
  Analytical and bioanalytical chemistry 27 (408): 7551-7557 (2016-11)
  Open Access | Verlags DOI

2015

• Ion-Exchange Adsorption of Proteins: Experiments and Molecular Dynamics Simulations
  Liang-Schenkelberg, Juan; Fieg, Georg; Jakobtorweihen, Sven
  Chemie-Ingenieur-Technik 7 (87): 903-909 (2015-07-01)
  Verlags DOI
• Molecular modeling of triton X micelles: force field parameters, self-assembly, and partition equilibria
  Yordanova, Denitsa; Smirnova, Irina; Jakobtorweihen, Sven
  Journal of Chemical Theory and Computation 5 (11): 2329-2340 (2015-05-12)
  Verlags DOI
• Molecular Dynamics Simulations of a Binary Protein Mixture Adsorption onto Ion-Exchange Adsorbent
  Liang-Schenkelberg, Juan; Fieg, Georg; Jakobtorweihen, Sven
  Industrial and Engineering Chemistry Research 10 (54): 2794-2802 (2015)
  Verlags DOI

2014

• Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic
  Jakobtorweihen, Sven; Zuniga, A. Chaides; Ingram, Thomas; Gerlach, Thomas; Keil, Frerich; Smirnova, Irina
  Journal of Chemical Physics 141 (4): 045102 (2014-07-28)
  Verlags DOI
• Solubilization in mixed micelles studied by molecular dynamics simulations and COSMOmic
  Storm, Sandra; Jakobtorweihen, Sven; Smirnova, Irina
  Journal of Physical Chemistry B 118 (13): 3593-3604 (2014-04-03)
  Verlags DOI

2013

• Molecular dynamics simulation of SDS and CTAB micellization and prediction of partition equilibria with COSMOmic
  Storm, Sandra; Jakobtorweihen, Sven; Smirnova, Irina; Panagiotopoulos, Athanassios Z.
  Langmuir 37 (29): 11582-11592 (2013)
  Verlags DOI
• Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane-water partition coefficients
  Jakobtorweihen, Sven; Ingram, Thomas; Smirnova, Irina
  Journal of Computational Chemistry 15 (34): 1332-1340 (2013)
  Verlags DOI
• Prediction of micelle/water and liposome/water partition coefficients based on molecular dynamics simulations, COSMO-RS, and COSMOmic
  Ingram, Thomas; Storm, Sandra; Kloss, Linda; Mehling, Tanja; Jakobtorweihen, Sven; Smirnova, Irina
  Langmuir 11 (29): 3527-3537 (2013)
  Verlags DOI

2012

• Adsorption of proteins onto ion-exchange chromatographic media : a molecular dynamics study
  Liang-Schenkelberg, Juan; Fieg, Georg; Keil, Frerich; Jakobtorweihen, Sven
  Industrial and Engineering Chemistry Research 51 (49): 16049-16058 (2012)
  Verlags DOI

2010

• 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
  Zimmermann, Nils E. R.; Jakobtorweihen, Sven; Beerdsen, Edith; Smit, Berend; Keil, Frerich J.
  The Journal of Physical Chemistry C, 2010, 114 (36), pp 15546–15546
  Open Access | Verlags DOI

2009

• Adsorption of alkanes, alkenes and their mixtures in single-walled carbon nanotubes and bundles
  Jakobtorweihen, Sven; Keil, Frerich
  Molecular Simulation 35 (1-2): 90-99 (2009)
  Verlags DOI

2007

• Diffusion of chain molecules and mixtures in carbon nanotubes: The effect of host lattice flexibility and theory of diffusion in the Knudsen regime
  Jakobtorweihen, Sven; Lowe, C. P.; Keil, Frerich; Smit, Berend
  Journal of Chemical Physics 127 (2): 024904 024904- (2007-08-02)
  Verlags DOI
• In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems
  Zimmermann, Nils E. R.; Jakobtorweihen, Sven; Beerdsen, Edith; Smit, Berend; Keil, Frerich J.
  The Journal of Physical Chemistry C, 2007, 111 (46), pp 17370–17381
  Open Access | Verlags DOI

2006

• Combining reactive and configurational-bias Monte Carlo: Confinement influence on the propene metathesis reaction system in various zeolites
  Jakobtorweihen, Sven; Hansen, Niels; Keil, Frerich
  Journal of Chemical Physics 125 (22): 224709 (2006-12-21)
  Verlags DOI
• A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: Loading dependence of self-diffusion in carbon nanotubes
  Jakobtorweihen, Sven; Lowe, C. P.; Keil, Frerich; Smit, Berend
  Journal of Chemical Physics 124 (15): 154706 (2006-05-08)
  Verlags DOI
• Temperature and Size Effects on Diffusion in Carbon Nanotubes
  Jakobtorweihen, Sven; Keil, Frerich; Smit, Berend
  The Journal of Physical Chemistry 110 (33): 16332-16336 (2006)
  Verlags DOI

2005

• Understanding the loading dependence of self-diffusion in carbon nanotubes
  Jakobtorweihen, Sven; Verbeek, M. G.; Lowe, C. P.; Keil, Frerich; Smit, Berend
  Physical Review Letters 95 (4): 044501 (2005-07-22)
  Verlags DOI
• Reactive Monte Carlo and grand-canonical Monte Carlo simulations of the propene metathesis reaction system
  Hansen, Niels; Jakobtorweihen, Sven; Keil, Frerich
  Journal of Chemical Physics 122 (16): 164705 164705- (2005-04-22)
  Verlags DOI
• Molecular simulation of alkene adsorption in zeolites
  Jakobtorweihen, Sven; Hansen, Niels; Keil, Frerich
  Molecular Physics 103 (4): 471-489 (2005-02-20)
  Verlags DOI

2003

• Grand canonical molecular dynamics simulations of transport diffusion in geometrically heterogeneous pores
  Düren, Tina; Jakobtorweihen, Sven; Keil, Frerich; Seaton, Nigel A.
  Physical Chemistry Chemical Physics 5 (2): 369-375 (2003)
  Verlags DOI