Hydrated anions: From clusters to bulk solution with quasi-chemical theory
Conspectus The interactions of hydrated ions with molecular and macromolecular solution
and interface partners are strong on a chemical energy scale. Here, we recount the foremost …
and interface partners are strong on a chemical energy scale. Here, we recount the foremost …
Applications of vesicle-based artificial cells in analytical chemistry: A review
Artificial cells have similar morphological characteristics as natural ones and can mimic
many functions of the latter. Artificial cells constructed with liposomes and vesicles have …
many functions of the latter. Artificial cells constructed with liposomes and vesicles have …
Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations
The dehydration of aqueous calcium and magnesium cations is the most fundamental
process controlling their reactivity in chemical and biological phenomena, such as the …
process controlling their reactivity in chemical and biological phenomena, such as the …
Synthesis of porous UiO-66-NH2-based mixed matrix membranes with high stability, flux and separation selectivity for Ga (III)
M Zhang, Q Sun, Y Wang, W Shan, Z Lou… - Chemical Engineering …, 2021 - Elsevier
Reported powdery adsorbents with poor adsorption efficiency and stability make it
imperative to develop novel materials to extract gallium ions (Ga (III)) from effluents. Herein …
imperative to develop novel materials to extract gallium ions (Ga (III)) from effluents. Herein …
Thermodynamics of ion binding and occupancy in potassium channels
Potassium channels modulate various cellular functions through efficient and selective
conduction of K+ ions. The mechanism of ion conduction in potassium channels has recently …
conduction of K+ ions. The mechanism of ion conduction in potassium channels has recently …
Machine learning-guided approach for studying solvation environments
Y Basdogan, MC Groenenboom… - Journal of chemical …, 2019 - ACS Publications
Molecular-level understanding and characterization of solvation environments are often
needed across chemistry, biology, and engineering. Toward practical modeling of local …
needed across chemistry, biology, and engineering. Toward practical modeling of local …
Resolving the equal number density puzzle: Molecular picture from simulations of LiCl (aq) and NaCl (aq)
MTH Nguyen, O Tichacek… - The Journal of …, 2021 - ACS Publications
The change in number densities of aqueous solutions of alkali chlorides should be
qualitatively predictable. Typically, as cations get larger, the number density of the solution …
qualitatively predictable. Typically, as cations get larger, the number density of the solution …
Decorated crown ethers as selective ion traps: Solvent's role in crown's preference towards a specific ion
M Hercigonja, B Milovanović, M Etinski… - Journal of Molecular …, 2023 - Elsevier
Deviation of sodium and potassium concentrations from their optimal values in living
organisms is associated with severe health conditions, thus their precise determination in …
organisms is associated with severe health conditions, thus their precise determination in …
Structural and functional properties of a magnesium transporter of the SLC11/NRAMP family
Members of the ubiquitous SLC11/NRAMP family catalyze the uptake of divalent transition
metal ions into cells. They have evolved to efficiently select these trace elements from a …
metal ions into cells. They have evolved to efficiently select these trace elements from a …
Multiscale Methods Framework with the 3D-RISM-KH Molecular Solvation Theory for Supramolecular Structures, Nanomaterials, and Biomolecules: Where Are We …
D Roy, A Kovalenko - Thermo, 2023 - mdpi.com
3D-RISM-KH molecular solvation theory based on statistical mechanics has been an engine
of the multiscale methods framework, which also includes molecular simulation techniques …
of the multiscale methods framework, which also includes molecular simulation techniques …