Perspective: Structure and ultrafast dynamics of biomolecular hydration shells

Area of Science:

• Biophysics
• Physical Chemistry
• Structural Biology

Background:

• Biomolecule structure and function are significantly impacted by surrounding hydration shells.
• Characterizing the differences between water in hydration shells and bulk water remains a key challenge.
• Water dynamics within hydration shells exhibit broad spatial and temporal fluctuations.

Purpose of the Study:

• To provide detailed insight into water structure fluctuations and molecular dynamics at hydrated biointerfaces.
• To explore elementary molecular mechanisms governing hydration processes on femtosecond to picosecond timescales.
• To discuss recent advances in understanding electric fields at biointerfaces.

Main Methods:

• Theoretical advancements
• Molecular dynamics simulations
• Ultrafast vibrational spectroscopy

Main Results:

• New insights into fluctuations of water structure near biomolecules.
• Detailed understanding of elementary water motions at hydrated biointerfaces.
• Characterization of electric fields at biointerfaces on ultrafast timescales.

Conclusions:

• Hydration shells exhibit unique water dynamics and electric fields compared to bulk water.
• Femto- to picosecond timescales reveal crucial molecular mechanisms of hydration.
• Ongoing research continues to refine our understanding of these complex interfacial phenomena.