Sprecher
Beschreibung
Transport properties, such as diffusivity and viscosity, govern the rate and efficiency of mass and energy transfer and are of particular relevance in the development of vaccine adjuvants, as they are closely associated with the delivery of these substances within the human body, directly influencing their performance and efficacy [1]. In this work, the transport properties of choline-based ionic liquids (ILs) in aqueous solutions were investigated at different concentrations using molecular dynamics (MD) simulations. 1 μs were performed for binary (ILs + water) and ternary (ILs + water + Plasmodium falciparum proteins PDB IDs: 2J5L, 8DFI, and 4QYO) compositions. To accurately describe transport behavior, non-polarizable force fields were employed for aqueous electrolyte systems [2]. Simulations were carried out using GROMACS, with the TIP4P/2005 water model and scaled-charge OPLS-AA force field. The biocompatible ILs studied included choline chloride (CACL), choline lactate (CAL), and choline geranate (CAGE), at concentrations of 0.125 M, 0.250 M, 0.5 M, 1.0 M, and 2.0 M. Transport properties were obtained through post-processing MD trajectories using Julia programming language and GROMACS tools. Diffusion coefficients directly influence whether adjuvants rapidly disperse at the injection site or remain localized, enabling sustained release. The results indicate an optimal concentration range between 0.125 M and 0.5 M, in which proteins remain stable without excessively high viscosity, which would be undesirable for these applications. In contrast, higher viscosity may hinder diffusion, prolonging residence time and enhancing controlled release [3]. Overall, these results establish a clear molecular-level understanding of the transport properties of choline-based ionic liquids and how it must be carefully balanced to ensure ease of administration and minimize discomfort during injection.