Molecular dynamics simulations are increasingly being used to study biological systems. In this work, computational methods were used to probe the interactions between three newly designed peptide amphiphiles with ionic liquids with different cationic entities (such as cholinium, pyrdinium, imidazolium and betanium) and Glycine as the anionic component. Molecular simulations studies were carried out to determine RMSD, radius of gyration, hydrogen bonding, and solvent accessible surface area of the individual peptide amphiphiles in water as well as in the presence of each ionic liquid over a period of 100 nano seconds. Our results indicate that amphiphiles containing hydrophilic head groups such as serine showed higher hydrogen bonding interactions. Furthermore, while the individual amphiphiles showed clustering effects, the compactness was reduced in the presence of ionic liquids containing the imidazolium and pyridinium moieties. This was also correlated with the increase in radius of gyration. Overall, cholinium based ionic liquid showed significant hydrogen bonded networks with the amphiphiles. These results facilitate understanding of interactions of bioorganic amphiphiles with ionic liquids. The sigma profiles of the hybrid mixtures were obtained and used to analyze the predicted viscosities and binding enthalpies of each combination. This work serves to illustrate some of the factors that influence binding properties in peptide amphiphile-ionic liquid hybrids.

Evaluation of ionic liquid-peptide amphiphile interactions using computational approaches

ACS Spring Meeting 2021

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