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Cover Image, Volume 108, Issue 3
Publication year - 2017
Publication title -
peptide science
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.22969
Subject(s) - chemistry , cover (algebra) , ionic liquid , solvation , ionic bonding , chloride , crystallography , ion , organic chemistry , mechanical engineering , engineering , catalysis
Sajeevan and Roy report a molecular dynamics simulation of thermal melting and re‐cooling of AuIB, a neurotoxic conopeptide and a highly potent non‐addictive pain reliever, in water and a highly viscous ionic liquid, 1‐butyl‐3‐methylimidazolium chloride, [Im 41 ][Cl]. At 305 K the extensive electrostatic interactions coupled with high viscosity mean the ionic liquid frustrates AuIB, disrupting the native folds. Significantly, the α‐helical motif seen in water is arranged in a less stable 310‐helix. As the temperature is raised, AuIB in [Im 41 ][Cl] approaches the aqueous folded state at 305 K. The image shows the first solvation shell of AuIB in [Im 41 ][Cl] at 400 K. (doi: 10.1002/bip.23009 )