Complex Effects of Salt on Small-Angle X-ray Scattering of BSA Originate From the Interplay of Ions and Hydration Water

Salts are an integral part of the environment for living systems and, therefore, understanding their effects on proteins and other biomolecules is of fundamental interest. Small-angle X-ray scattering (SAXS) of protein solutions can provide valuable information on salt effects, but extracting this information has been a significant challenge. For example, SAXS data of bovine serum albumin (BSA) at various salt concentrations were fit to three different spherical models. Here we combined the newly developed FMAPIq approach with explicit-solvent all-atom molecular dynamics simulations to show that the complex effects of salt on the SAXS of BSA originate from the interplay of ions and hydration water, leading to a general picture of protein-ion-water interactions.

Source: arXiv:2604.27913v1 - http://arxiv.org/abs/2604.27913v1 PDF: https://arxiv.org/pdf/2604.27913v1 Original Link: http://arxiv.org/abs/2604.27913v1