Aqueous ionic liquids and their effects on protein structures: an overview on recent theoretical and experimental results

J Smiatek - Journal of Physics: Condensed Matter, 2017 - iopscience.iop.org
Ionic liquids (ILs) are used in a variety of technological and biological applications. Recent
experimental and simulation results reveal the influence of aqueous ionic liquids on the …

Aqueous ionic liquids in comparison with standard co-solutes: Differences and common principles in their interaction with protein and DNA structures

EA Oprzeska-Zingrebe, J Smiatek - Biophysical Reviews, 2018 - Springer
Ionic liquids (ILs) are versatile solvents for a broad range of biotechnological applications.
Recent experimental and simulation results highlight the potential benefits of dilute ILs in …

Preferential solvation: Dividing surface vs excess numbers

S Shimizu, N Matubayasi - The Journal of Physical Chemistry B, 2014 - ACS Publications
How do osmolytes affect the conformation and configuration of supramolecular assembly,
such as ion channel opening and actin polymerization? The key to the answer lies in the …

Preferential solvation in pharmaceutical processing: Rigorous results, critical observations, and the unraveling of some significant modeling pitfalls

AA Chialvo - Fluid Phase Equilibria, 2025 - Elsevier
We probe the solvent effects on the preferential solvation of pharmaceutical species in
mixed-solvent environments, identify its universal molecular-based signature, and …

Gelation: The role of sugars and polyols on gelatin and agarose

S Shimizu, N Matubayasi - The Journal of Physical Chemistry B, 2014 - ACS Publications
Gelation is enhanced by the addition of sugars and polyols. How, at a microscopic level, do
such cosolvents enhance gelation? The following two different hypotheses have been …

Eliminating finite-size effects on the calculation of x-ray scattering from molecular dynamics simulations

AO Dohn, V Markmann, A Nimmrich… - The Journal of …, 2023 - pubs.aip.org
Structural studies using x-ray scattering methods for investigating molecules in solution are
shifting focus toward describing the role and effects of the surrounding solvent. However …

Properties of ion complexes and their impact on charge transport in organic solvent-based electrolyte solutions for lithium batteries: insights from a theoretical …

J Smiatek, A Heuer, M Winter - Batteries, 2018 - mdpi.com
Electrolyte formulations in standard lithium ion and lithium metal batteries are complex
mixtures of various components. In this article, we review molecular key principles of ion …

Formulating rationally via statistical thermodynamics

S Shimizu - Current Opinion in Colloid & Interface Science, 2020 - Elsevier
Formulators do not naturally turn to statistical thermodynamics for experimental inspiration.
However, with the newer, intuitive approach to statistical thermodynamics, the formulator …

Electrolyte solvents for high voltage lithium ion batteries: ion correlation and specific anion effects in adiponitrile

AN Kirshnamoorthy, K Oldiges, M Winter… - Physical Chemistry …, 2018 - pubs.rsc.org
We studied dynamic and structural properties of two lithium conducting salts in the aprotic
organic solvent adiponitrile by a combination of atomistic molecular dynamics (MD) …

Replacing the Langmuir Isotherm with the Statistical Thermodynamic Fluctuation Theory

S Shimizu, N Matubayasi - The Journal of Physical Chemistry …, 2024 - ACS Publications
In the age of all-atom simulations, primitive isotherm models, such as Langmuir, BET, and
GAB, are still used widely for analyzing experimental data. However, their routine …