2D Raman-THz spectroscopy of imidazolium-based ionic liquids.

An investigation of the low-frequency (i.e., less than 5 THz), inter-molecular dynamics of three imidazolium-based ionic liquids-1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([C4mim][NTf2]), 1-butyl-3-methylimidazolium dicyanamide ([C4mim][DCA]), and 1-ethyl-3-methylimidazolium dicyanamide ([C2mim][DCA])-is presented using two-dimensional (2D) Raman-THz spectroscopy combined with molecular dynamics (MD) simulations.

Deciphering Polymer Interactions in Bioconjugates with Different Architectures by Structural Analysis via Time-Resolved Limited Proteolysis Mass Spectrometry.

Therapeutic proteins are commonly conjugated with polymers to modulate their pharmacokinetics but often lack a description of the polymer-protein interaction. We deployed limited proteolysis mass spectrometry (LiP-MS) to reveal the interaction of polyethylene glycol (PEG) and PEG alternative polymers with interferon-α2a (IFN). Target conjugates were digested with the specific protease trypsin and a "heavy" N-IFN wild type (IFN-WT) for time-resolved quantification of the cleavage dynamics.

Force Fields for Deep Eutectic Mixtures: Application to Structure, Thermodynamics and 2D-Infrared Spectroscopy.

Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN, K and acetamide is improved vis-a-vis experimentally measured properties. Given the importance of electrostatic interactions, two different types of models are considered: the first (model ) uses atom-centered multipole whereas the other two (models and ) are based on fluctuating minimal distributed charges (fMDCM) that respond to geometrical changes of SCN.