Food-derived bioactive peptides (FBPs) are gaining interest due to their great potential in
agricultural byproduct valorization and high-activity peptide screening. The introduction of …

Food-derived peptides (FDPs) are constantly increasing in popularity due to their health-
promoting potential. However, using the lens of conventional techniques to study FDPs is …

Proteins encounter frequent molecular interactions in biological environments. Computer
simulations have become an increasingly important tool in providing mechanistic insights …

Molecular dynamics (MD) is an extremely powerful, highly effective, and widely used
approach to understanding the nature of chemical processes in atomic details for proteins …

In this work, we identify the explicit macroscopic-to-microscopic rigorous links between
existing thermodynamic preferential interaction parameters Γ Q α Q β (χ i) and …

Abstract 2, 2, 2-Trifluoroethanol (TFE) is a well-known protein α-helix stabilizer;
nevertheless, after much investigation, no consensus has been reached on TFE's stabilizing …

Ion atmospheres play a critical role in modulating the interactions between charged
components in solutions. However, a detailed description of the nature of ion atmospheres …

The impact of ions on water has long been a subject of great interest, as it is closely tied to
the hydration structure, dynamics, and properties of electrolyte solutions. Over centuries of …

We simulated the dynamics of a set of peptides characterized by ensembles rich in PPII-
helical content, to assess the ability of the most recent Kirkwood–Buff force field (KBFF20) to …

This review provides a critical assessment of the current state of affairs regarding the
solvation thermodynamics involving mixed-solvent systems. It focuses specifically on (i) its …