BPS2026 – Examining the interaction between intrinsically disordered proteins and small molecules using molecular dynamics simulations

Intrinsically disordered proteins (IDPs) are proteins that are found to frequently form phase separated compartments. These compartments are stabilized by inter-protein interactions, which can normally be mediated by small molecules such as drugs and excipients. We use atomic resolution MD simulations with enhanced sampling and explicit solvent to examine interactions between solvent and co-solvent molecules and specific amino acid residues. These interactions have important impacts on excipients in drug formulation as well as buffers in lab environments. Through this examination, we aim to get a better understanding of how IDPs and their surrounding environment are affected by these additional molecules.