Combined DFT and MD simulation studies of protein stability on imidazolium–water (ImH⁺W_n) clusters with aromatic amino acids

Abstract

Imidazole (Im) and Imidazolium (ImH+) cation plays a vital role in the stability of biomolecules in an aqueous environment. The importance of water molecules during the interaction between ImH+ and...

Antiviral activities of natural compounds and ionic liquids to inhibit the Mpro of SARS-CoV-2: a computational approach

“…These methods are more suitable for geometry optimization and different kinds of noncovalent interactions. [41][42][43] In addition, frequency calculations were used to conrm the global minimum in the potential energy surface (PES). All the ILs were optimized using the Gaussian16 program.…”

Effect of mixtures of ionic liquids and water on the structure and stability of the insulin dimer: a combined DFT and MD simulation study

“…[33][34][35] The hydration effect, where water molecules are contained between two monomers, may serve as the catalyst for the dimerization process. [36][37][38] Using experimental methods, Takeda and colleagues revealed the structural evaluation of CAGE IL-water complexes. They discovered that the ILs preserved their structure at 17 vol% water, that lamellar phase development took place in 20-50 vol% water, and that micelle formation occurred above 67 vol% water.…”

Counteractive Effects of Choline Geranate (CAGE) ILs and Ethanol on Insulin’s Stability—A Leap Forward towards Oral Insulin Formulation

“…ILs are composed of ions (cations and anions) that possess unique and tunable physicochemical properties. Recently, ILs have been widely utilized in the fields of biology and medicine (i.e., ioliomics) due to their biocompatibility [ 18 ]. Green solvent ILs can be employed in drug formulation and drug delivery, and also act as solvents/cosolvents for protein- and enzyme-based applications [ 19 , 20 ].…”