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2022
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J. Neumann und Nadine Schwierz
Artificial intelligence resolves kinetic pathways of magnesium binding to RNA
Journal of Chemical Theory and Computation 18, 1202-1212 (2022)
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Thomas Heerde, Matthies Rennegarbe, Alexander Biedermann, Dilan Savran, Peter B. Pfeiffer, Manuel Hitzenberger, Julian Baur, Ioana Puscalau-Girtu, Martin Zacharias, Nadine Schwierz, Christian Haupt, Matthias Schmidt und Marcus Fändrich
Cryo-EM demonstrates the in vitro proliferation of an ex vivo amyloid fibril morphology by seeding
Nature Communications 13, 85 (2022)
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Kara K. Grotz und Nadine Schwierz
Magnesium force fields for OPC water with accurate solvation, ion-binding, and water-exchange properties: successful transfer from SPC/E
The Journal of Chemical Physics 156, 114501 (2022)
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Sergio Cruz-León und Nadine Schwierz
RNA captures more cations than DNA: insights from molecular dynamics simulations
The Journal of Physical Chemistry B 126, 8646-8654 (2022)
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Arpita Sundaria, Falk Liberta, Dilan Savran, Riddhiman Sarkar, Natascha Rodina, Carsten Peters, Nadine Schwierz, Christian Haupt, Matthias Schmidt und Bernd Reif
SAA fibrils involved in AA amyloidosis are similar in bulk and by single particle reconstitution: a MAS solid-state NMR study
Journal of Structural Biology: X , (im Druck)
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Sergio Cruz-León, Willem Vanderlinden, Peter Müller, Tobias Forster, Georgina Staudt, Yi-Yun Lin, Jan Lipfert und Nadine Schwierz
Twisting DNA by salt
Nucleic Acids Research 50, 5726-5738 (2022)
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2021
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Sergio Cruz-León, Kara K. Grotz und Nadine Schwierz
Extended magnesium and calcium force field parameters for accurate ion–nucleic acid interactions in biomolecular simulations
The Journal of Chemical Physics 154, 171102 (2021)
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Sebastian Falkner und Nadine Schwierz
Kinetic pathways of water exchange in the first hydration shell of magnesium: influence of water model and ionic force field
The Journal of Chemical Physics 155, 084503 (2021)
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Kara K. Grotz, Sergio Cruz-León und Nadine Schwierz
Optimized magnesium force field parameters for biomolecular simulations with accurate solvation, ion-binding, and water-exchange properties
Journal of Chemical Theory and Computation 17, 2530-2540 (2021)
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Kara K. Grotz und Nadine Schwierz
Optimized magnesium force field parameters for biomolecular simulations with accurate solvation, ion-binding, and water-exchange properties in SPC/E, TIP3P-fb, TIP4P/2005, TIP4P-Ew, and TIP4P-D
Journal of Chemical Theory and Computation 18, 526-537 (2021)
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2020
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Sergio Cruz-León und Nadine Schwierz
Hofmeister series for metal-cation–RNA interactions: the interplay of binding affinity and exchange kinetics
Langmuir 36, 5979-5989 (2020)
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Nadine Schwierz
Kinetic pathways of water exchange in the first hydration shell of magnesium
The Journal of Chemical Physics 152, 224106 (2020)
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2019
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Simone R. van Lin, Kara K. Grotz, Igor Siretanu, Nadine Schwierz und Frieder Mugele
Ion-specific and pH-dependent hydration of mica–electrolyte interfaces
Langmuir 35, 5737-5745 (2019)
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2018
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Sergio Cruz-León, Alvaro Vázquez-Mayagoitia, Simone Melchionna, Nadine Schwierz und Maria Fyta
Coarse-grained double-stranded RNA model from quantum-mechanical calculations
The Journal of Physical Chemistry B 122, 7915-7928 (2018)
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Shavkat Mamatkulov und Nadine Schwierz
Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties
The Journal of Chemical Physics 148, 074504 (2018)
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2017
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Nadine Schwierz, Christina V. Frost, Phillip L. Geissler und Martin Zacharias
From Aβ filament to fibril: molecular mechanism of surface-activated secondary nucleation from all-atom MD simulations
The Journal of Physical Chemistry B 121, 671-682 (2017)
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2016
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Nadine Schwierz, Christina V. Frost, Phillip L. Geissler und Martin Zacharias
Dynamics of seeded Aβ40-fibril growth from atomistic molecular dynamics simulations: kinetic trapping and reduced water mobility in the locking step
Journal of the American Chemical Society 138, 527-539 (2016)
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Nadine Schwierz, Royce K. Lam, Zach Gamlieli, Jeremiah J. Tills, Alvin Leung, Phillip L. Geissler und Richard J. Saykally
Hydrogen and electric power generation from liquid microjets: design principles for optimizing conversion efficiency
The Journal of Physical Chemistry C 120, 14513-14521 (2016)
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Sukanya Sasmal, Nadine Schwierz und Teresa Head-Gordon
Mechanism of nucleation and growth of Aβ40 fibrils from all-atom and coarse-grained simulations
The Journal of Physical Chemistry B 120, 12088-12097 (2016)
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Nadine Schwierz, Stefanie Krysiak, Thorsten Hugel und Martin Zacharias
Mechanism of reversible peptide–bilayer attachment: combined simulation and experimental single-molecule study
Langmuir 32, 810-821 (2016)
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Nadine Schwierz, Dominik Horinek, Uri Sivan und Roland R. Netz
Reversed Hofmeister series - the rule rather than the exception
Current Opinion in Colloid & Interface Science 23, 10-18 (2016)
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2015
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Nadine Schwierz, Dominik Horinek und Roland R. Netz
Specific ion binding to carboxylic surface groups and the pH dependence of the Hofmeister series
Langmuir 31, 215-225 (2015)
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2013
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Nadine Schwierz, Dominik Horinek und Roland R. Netz
Anionic and cationic Hofmeister effects on hydrophobic and hydrophilic surfaces
Langmuir 29, 2602-2614 (2013)
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S. Deutschländer, K. Franzrahe, B. Heinze, P. Henseler, P. Keim, Nadine Schwierz, U. Siems, P. Virnau, D. Wilms, K. Binder, G. Maret und P. Nielaba
Effects of boundaries on structure formation in low-dimensional colloid model systems near the liquid-solid-transition in equilibrium and in external fields and under shear
The European Physical Journal Special Topics 222, 2973-2993 (2013)
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2012
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Nadine Schwierz und Roland R. Netz
Effective interaction between two ion-adsorbing plates: Hofmeister series and salting-in/salting-out phase diagrams from a global mean-field analysis
Langmuir 28, 3881-3886 (2012)
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D. Wilms, S. Deutschländer, U. Siems, K. Franzrahe, P. Henseler, P. Keim, Nadine Schwierz, P. Virnau, K. Binder, G. Maret und P. Nielaba
Effects of confinement and external fields on structure and transport in colloidal dispersions in reduced dimensionality
Journal of Physics: Condensed Matter 24, 464119 (2012)
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U. Siems, C. Kreuter, A. Erbe, Nadine Schwierz, S. Sengupta, P. Leiderer und P. Nielaba
Non-monotonic crossover from single-file to regular diffusion in micro-channels
Scientific Reports 2, 1015 (2012)
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Nadine Schwierz, Dominik Horinek, Susanne Liese, Tobias Pirzer, Bizan N. Balzer, Thorsten Hugel und Roland R. Netz
On the relationship between peptide adsorption resistance and surface contact angle: a combined experimental and simulation single-molecule study
Journal of the American Chemical Society 134, 19628-19638 (2012)
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Sandra Kienle, Susanne Liese, Nadine Schwierz, Roland R. Netz und Thorsten Hugel
The effect of temperature on single-polypeptide adsorption
ChemPhysChem 13, 982-989 (2012)
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2011
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Eduardo R. A. Lima, Mathias Boström, Nadine Schwierz, Bo E. Sernelius und Frederico W. Tavares
Attractive double-layer forces between neutral hydrophobic and neutral hydrophilic surfaces
Physical Review E 84, 061903 (2011)
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2010
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Nadine Schwierz und Peter Nielaba
Colloidal systems in three-dimensional microchannels: lattice control via channel width and external force
Physical Review E 82, 031401 (2010)
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J. Dzubiella, M. Fyta, D. Horinek, I. Kalcher, R. R. Netz und Nadine Schwierz
Ion-specificity: from solvation thermodynamics to molecular simulations and back
in: Specific ion effects, hrsg. von W. Kunz, 231-265 (World Scientific: Singapore, 2010)
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Nadine Schwierz, Dominik Horinek und Roland R. Netz
Reversed anionic Hofmeister series: the interplay of surface charge and surface polarity
Langmuir 26, 7370-7379 (2010)
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