Computed Properties of C8H15BF4N2In 2020 ,《Microscopic understanding of the effect of ionic liquid on protein from molecular simulation studies》 appeared in Journal of Physical Chemistry B. The author of the article were Ghanta, Krishna Prasad; Pal, Tamisra; Mondal, Sandip; Bandyopadhyay, Sanjoy. The article conveys some information:
We have performed mol. dynamics (MD) simulations of the protein α-lactalbumin in aqueous solution containing the ionic liquid (IL) 1-butyl-3-Me imidazolium tetrafluoroborate ([BMIM][BF4]) as the cosolvent at different concentrations Attempts have been made to obtain quant. understanding of the effects of the IL on the conformational features of the protein as well as the distributions of the IL and water around it. The calculations revealed enhanced rigidity of the protein with reduced conformational fluctuations and increasingly correlated local motions in the presence of the IL. Nonuniform relative population of the BMIM+ and BF4- ions at the protein surface with respect to that in the bulk solution has been observed It is demonstrated that exchange of water by the IL around the protein results in rearrangement of the hydrogen bond network at the interface with breaking of protein-water hydrogen bonds and formation of protein-IL hydrogen bonds. Importantly, it is found that the protein forms increased number of stronger salt bridges in the presence of IL. This shows that the formation of a greater number of such stronger salt bridges is the origin behind the enhanced rigidity of the protein in the presence of the IL. The experimental part of the paper was very detailed, including the reaction process of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6Computed Properties of C8H15BF4N2)
3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6) is a member of lonic liquids. Actually, lonic liquids as innovative fluids have received wide attention only during the past two decades. The number of SCI papers published on lonic liquids has exponentially increased from a few in 1996 to >5000 in 2016, exceeding the annual growth rates of other popular scientific areas. Computed Properties of C8H15BF4N2
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem