[Distribution of internal parameters of protein hydration shell structure]

Area of Science:

• Physical Chemistry
• Computational Biophysics

Context:

• Understanding water's behavior near biomolecules is crucial.
• Protein hydration shells significantly influence protein structure and function.
• Distinguishing bulk water from interfacial water properties is an ongoing challenge.

Purpose:

• To analyze the distribution of valence and torsion angles in protein hydration shells versus bulk water.
• To elucidate the differences in molecular geometry between these two water environments.
• To explain observed differences using principles of topology.

Summary:

• Computer simulations were employed to calculate valence and torsion angle distributions for water molecules in protein hydration shells and bulk water.
• Analysis revealed significant differences in these distributions between the two environments.
• The observed variations in water molecule geometry are attributed to topological factors inherent to the hydration shell structure.

Impact:

• Provides a deeper understanding of water's unique properties at biological interfaces.
• Highlights the role of molecular geometry in differentiating water states.
• Offers a computational approach to study hydration dynamics and its impact on biomolecular systems.