Search Results - "Smiatek, Jens"

Theoretical and Computational Insight into Solvent and Specific Ion Effects for Polyelectrolytes: The Importance of Local Molecular Interactions by Smiatek, Jens

“…Polyelectrolytes in solution show a broad plethora of interesting effects. In this short review article, we focus on recent theoretical and computational…”
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Simulation of weak polyelectrolytes: a comparison between the constant pH and the reaction ensemble method by Landsgesell, Jonas, Holm, Christian, Smiatek, Jens

“…The reaction ensemble and the constant pH method are well-known chemical equilibrium approaches to simulate protonation and deprotonation reactions in…”
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Calculation of donor numbers: Computational estimates for the Lewis basicity of solvents by Miranda-Quintana, Ramón Alain, Smiatek, Jens

“…Donor numbers are important reference values for classifying the Lewis basicity of solvents. We present a conceptual density functional theory (DFT) formalism…”
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Preferential Binding of Urea to Single-Stranded DNA Structures: A Molecular Dynamics Study by Oprzeska-Zingrebe, Ewa Anna, Smiatek, Jens

“…In nature, a wide range of biological processes such as transcription termination and intermolecular binding depend on the formation of specific DNA secondary…”
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The Effect of Small Organic Cosolutes on Water Structure and Dynamics by Zeman, Johannes, Holm, Christian, Smiatek, Jens

“…We investigate the effect of small organic cosolutes on local water structure and dynamics by means of Molecular Dynamics simulations. To find features…”
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Unraveling the Impact of Acetylation Patterns in Chitosan Oligomers on Cu2+ Ion Binding: Insights from DFT Calculations by Singh, Ratna, Smiatek, Jens, Moerschbacher, Bruno M.

“…Chitosans are partially acetylated polymers of glucosamine, structurally characterized by their degree of polymerization as well as their fraction and pattern…”
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Influence of Cosolutes on Chemical Equilibrium: a Kirkwood–Buff Theory for Ion Pair Association–Dissociation Processes in Ternary Electrolyte Solutions by Narayanan Krishnamoorthy, Anand, Holm, Christian, Smiatek, Jens

“…We present an application of the Kirkwood–Buff theory, which is introduced to describe the influence of cosolutes on the chemical equilibrium between…”
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Properties of Ion Complexes and Their Impact on Charge Transport in Organic Solvent-Based Electrolyte Solutions for Lithium Batteries: Insights from a Theoretical Perspective by Smiatek, Jens, Heuer, Andreas, Winter, Martin

“…Electrolyte formulations in standard lithium ion and lithium metal batteries are complex mixtures of various components. In this article, we review molecular…”
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Separation of chiral particles in micro- or nanofluidic channels by Meinhardt, Sebastian, Smiatek, Jens, Eichhorn, Ralf, Schmid, Friederike

“…We propose a method to separate enantiomers in microfluidic or nanofluidic channels. It requires flow profiles that break chiral symmetry and have regions with…”
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Peptides in the presence of aqueous ionic liquids: tunable co-solutes as denaturants or protectants? by Lesch, Volker, Heuer, Andreas, Tatsis, Vasileios A, Holm, Christian, Smiatek, Jens

“…We studied the stability of a small β-hairpin peptide under the influence of an aqueous 1-ethyl-3-methylimidazolium acetate ([EMIM](+)[ACE](-)) solution via…”
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Calculation of free energy landscapes: A histogram reweighted metadynamics approach by Smiatek, Jens, Heuer, Andreas

“…We present an efficient method for the calculation of free energy landscapes. Our approach involves a history‐dependent bias potential, which is evaluated on a…”
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The influence of charged-induced variations in the local permittivity on the static and dynamic properties of polyelectrolyte solutions by Fahrenberger, Florian, Hickey, Owen A, Smiatek, Jens, Holm, Christian

“…There is a large body of literature investigating the static and dynamic properties of polyelectrolytes due both to their widespread application in industrial…”
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Local Water Dynamics around Antifreeze Protein Residues in the Presence of Osmolytes: The Importance of Hydroxyl and Disaccharide Groups by Narayanan Krishnamoorthy, Anand, Holm, Christian, Smiatek, Jens

“…Antifreeze proteins (AFP) and antifreeze glycoproteins (AFGP) are synthesized by various organisms to enable their cells to survive low temperature…”
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Nudged-elastic band used to find reaction coordinates based on the free energy by Bohner, Matthias U, Zeman, Johannes, Smiatek, Jens, Arnold, Axel, Kästner, Johannes

“…Transition paths characterize chemical reaction mechanisms. In this paper, we present a new method to find mean reaction paths based on the free energy. A…”
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Fluorinated Cyclic Phosphorus(III)-Based Electrolyte Additives for High Voltage Application in Lithium-Ion Batteries: Impact of Structure–Reactivity Relationships on CEI Formation and Cell Performance by von Aspern, Natascha, Diddens, Diddo, Kobayashi, Takeshi, Börner, Markus, Stubbmann-Kazakova, Olesya, Kozel, Volodymyr, Röschenthaler, Gerd-Volker, Smiatek, Jens, Winter, Martin, Cekic-Laskovic, Isidora

“…Two selected and designed fluorinated cyclic phosphorus­(III)-based compounds, namely 2-(2,2,3,3,3-pentafluoro­propoxy)-1,3,2-dioxaphospholane (PFPOEPi) and…”
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Impact of Urea on Monoclonal Antibodies: Multiple Destabilization and Aggregation Effects for Therapeutic Immunoglobulin G Proteins by Yang, Ji Young, Burkert, Oliver, Mizaikoff, Boris, Smiatek, Jens

“…We performed nano differential scanning fluorimetry (nanoDSF) measurements of immunoglobulin G (IgG) in urea gradient solutions under thermal unfolding. Our…”
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Stretching of surface-tethered polymers in pressure-driven flow under confinement by Roy, Tamal, Szuttor, Kai, Smiatek, Jens, Holm, Christian, Hardt, Steffen

“…We study the effect of pressure-driven flow on a single surface-tethered DNA molecule confined between parallel surfaces. The influence of flow and channel…”
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Lattice-Boltzmann simulations of the electrophoretic stretching of polyelectrolytes: the importance of hydrodynamic interactions by Hickey, Owen A, Holm, Christian, Smiatek, Jens

“…In this article we examine the electrophoretic stretching of polyelectrolytes between parallel uncharged plates using molecular dynamics simulations. We…”
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Properties of the polarizable MARTINI water model: A comparative study for aqueous electrolyte solutions by Vögele, Martin, Holm, Christian, Smiatek, Jens

“…The coarse-grained MARTINI approach is nowadays used for the simulation of charged systems. A robust and valid water model to reproduce electrostatic screening…”
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Proton Dissociation of Sulfonated Polysulfones: Influence of Molecular Structure and Conformation by Wohlfarth, Andreas, Smiatek, Jens, Kreuer, Klaus-Dieter, Takamuku, Shogo, Jannasch, Patric, Maier, Joachim

“…The counterion condensation behavior of proton conducting sulfonated polysulfones has been investigated by combining electrophoretic NMR, pulsed magnetic field…”
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