Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session C16: Native and Non-Native Protein Structure and Stability
3:00 PM–5:24 PM,
Monday, March 15, 2021
Sponsoring
Units:
GSNP DBIO
Chair: Robert Hoy, Univ of South Florida
Abstract: C16.00003 : Dual mechanism of ionic liquid-induced protein unfolding
3:48 PM–4:00 PM
Live
Presenter:
Peiyin Lee
(University of Maryland, College Park)
Author:
Peiyin Lee
(University of Maryland, College Park)
Intrinsic fluorescence measurements indicate that both ILs bind to tryptophan residues in a dynamic mode, and furthermore, molecular dynamics simulations show a high density of [EMIM]+ near lysozyme's Trp62 residue. For both ILs approximately half of the [EMIM]+ cations near Trp62 show perfect alignment of their respective rings. The [EMIM]+ cations, having a "local" effect in binding to tryptophan, likely perturb a critically important Arg-Trp-Arg bridge through favorable π-π and cation-π interactions.
Simulations show that the anions, [EtSO4]- and [Et2PO4]-, interact in a "global" manner with lysozyme, due to this protein's strong net positive charge. The anions also determine the local distribution of ions surrounding the protein. Patching of ILs to the protein surface is also observed, suggesting there is no universal IL solvent for proteins, and highlighting the complexity of the IL-protein environment.
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