Solvation of a Small Metal-Binding Peptide in Room-Temperature Ionic Liquids

Bulletin of the Korean chemical society

Hyung J. Kim¹  YounJoon Jung¹  Youngseon Shim¹ 

关键词: Room-temperature ionic liquid;    Peptide;    Hydrogen bonding;    Solvation structure;    Molecular dynamics simulation;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Structural properties of a small hexapeptide molecule modeled after metal-binding siderochrome immersed in a room-temperature ionic liquid (RTIL) are studied via molecular dynamics simulations. We consider two different RTILs, each of which is made up of the same cationic species, 1-butyl-3-methylimidazolium (BMI+), but different anions, hexafluorophosphate (PF6 −) and chloride (Cl−). We investigate how anionic properties such as hydrophobicity/hydrophilicity or hydrogen bonding capability affect the stabilization of the peptide in RTILs. To examine the effect of peptide-RTIL electrostatic interactions on solvation, we also consider a hypothetical solvent BMI0Cl0, a non-ionic counter-part of BMI+Cl−. For reference, we investigate solvation structures in common polar solvents, water and dimethylsulfoxide (DMSO). Comparison of BMI+Cl− and BMI0Cl0 shows that electrostatic interactions of the peptide and RTIL play a significant role in the conformational fluctuation of the peptide. For example, strong electrostatic interactions between the two favor an extended conformation of the peptide by reducing its structural fluctuations. The hydrophobicity/hydrophilicity of RTIL anions also exerts a notable influence; specifically, structural fluctuations of the peptide become reduced in more hydrophilic BMI+ Cl−, compared with those in more hydrophobic BMI+ PF6 −. This is ascribed to the good hydrogen-bond accepting power of chloride anions, which enables them to bind strongly to hydroxyl groups of the peptide and to stabilize its structure. Transport properties of the peptide are examined briefly. Translations of the peptide significantly slow down in highly viscous RTILs.

【 授权许可】

Unknown