Aqueous two-phase systems based on ionic liquids and deep eutectic solvents as a tool for the recovery of non-protein bioactive compounds—a review
Aqueous two-phase systems (ATPS) based on ionic liquids (IL) and deep eutectic solvents
(DES) are ecofriendly choices and can be used to selectively separate compounds of …
(DES) are ecofriendly choices and can be used to selectively separate compounds of …
Molecular modeling of water-in-salt electrolytes: A comprehensive analysis of polarization effects and force field parameters in molecular dynamics simulations
Accurate modeling of highly concentrated aqueous solutions, such as water-in-salt (WiS)
electrolytes in battery applications, requires proper consideration of polarization …
electrolytes in battery applications, requires proper consideration of polarization …
Single and binary heavy metal adsorption using alginic acid structure: Experimental and density functional theory investigations
The adsorption of Cd 2+ and Co 2+ using alginic acid (AA) was performed by density
functional theory (DFT) calculations. To validate the theoretical findings, Cd 2+ and Co 2+ …
functional theory (DFT) calculations. To validate the theoretical findings, Cd 2+ and Co 2+ …
Molecular modelling of ionic liquids: Physical properties of species with extremely long aliphatic chains from a near-optimal regime
Basic issues of molecular modelling of ionic liquids with fixed-charge force fields are
validated from extensive free energy calculations, component-specific force-field refitting …
validated from extensive free energy calculations, component-specific force-field refitting …
The role of surface material properties on the behavior of ionic liquids in nanoconfinement: A critical review and perspective
I Nesterova, N Kondratyuk, Y Budkov, K Gerke… - arXiv preprint arXiv …, 2024 - arxiv.org
Room temperature ionic liquids show great promise as electrolytes in various technological
applications, such as energy storage or electrotunable lubrication. These applications are …
applications, such as energy storage or electrotunable lubrication. These applications are …
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar [6] arene host–guest binding: I. Standard procedure
Despite the massive application of end-point free energy methods in protein–ligand and
protein–protein interactions, computational understandings about their performance in …
protein–protein interactions, computational understandings about their performance in …
Screening Power of End-Point Free-Energy Calculations in Cucurbituril Host–Guest Systems
End-point free-energy methods as an indispensable component in virtual screening are
commonly recognized as a tool with a certain level of screening power in pharmaceutical …
commonly recognized as a tool with a certain level of screening power in pharmaceutical …
Water influence on the physico-chemical properties and 3D printability of choline acrylate—Bacterial cellulose inks
VS Fedotova, MP Sokolova, VK Vorobiov, EV Sivtsov… - Polymers, 2023 - mdpi.com
The aim of this work was to study the influence of water as a co-solvent on the interaction
between a polymerizable ionic liquid—choline acrylate (ChA)—and bacterial cellulose …
between a polymerizable ionic liquid—choline acrylate (ChA)—and bacterial cellulose …
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar [6] arene host–guest binding: II. regression and dielectric constant
X Liu, L Zheng, Y Cong, Z Gong, Z Yin… - Journal of Computer …, 2022 - Springer
End-point free energy calculations as a powerful tool have been widely applied in protein–
ligand and protein–protein interactions. It is often recognized that these end-point …
ligand and protein–protein interactions. It is often recognized that these end-point …
Molecular modelling of ionic liquids: Situations when charge scaling seems insufficient
Charge scaling as an effective solution to the experiment–computation disagreement in
molecular modelling of ionic liquids (ILs) could bring the computational results close to the …
molecular modelling of ionic liquids (ILs) could bring the computational results close to the …