Abstract:
:Using molecular dynamics simulations, we investigated the thermal stability and real-time denaturation of a model mini-protein in four solvents: (1) water, (2) 1-ethyl-3-methylimidazolium alaninate [EMIM][ALA] (5 mol% in water), (3) methioninate [EMIM][MET] (5 mol% in water), and (4) tryptophanate [EMIM][TRP] (5 mol% in water). Upon analyzing the radius of gyration, the solvent-accessible surface area, root-mean-squared deviations, and inter- and intramolecular hydrogen bonds, we found that the mini-protein remains stable at 30-40 K higher temperatures in aqueous amino acid based ionic liquids (AAILs) than in water. This thermal stability was correlated with the thermodynamics and shear viscosity of the AAIL-containing mixtures. These results suggest that AAILs are generally favorable for protein conservation. Graphical Abstract Conformation of the [TRP]-cage mini-protein in an aqueous amino acid based ionic liquid (AAIL).
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Chevrot G,Fileti EE,Chaban VVdoi
10.1007/s00894-016-3123-9subject
Has Abstractpub_date
2016-11-01 00:00:00pages
258issue
11eissn
1610-2940issn
0948-5023pii
10.1007/s00894-016-3123-9journal_volume
22pub_type
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