BiophysicsbioRxivPreprint
Hydration shells of globular and intrinsically disordered proteins: effects of amino acid composition, peptide conformation, and force fields
Johanna-Barbara Linse, Tobias Fischbach, Jochen S. Hub
The paper quantifies how amino acid composition and peptide conformation affect hydration shell structure using molecular dynamics and SAXS simulations, showing distinct differences between globular and intrinsically disordered proteins.
DOI 10.1101/2025.06.10.658889