A hydration-scaffold framework for phase-sensitive coupling and collective organization in biomolecular water

Area of Science:

• Biophysics
• Computational Biology
• Physical Chemistry

Background:

• Biological systems rely on complex molecular interactions.
• The role of ordered water at biomolecular interfaces in information processing is underappreciated.
• Existing models often overlook the collective behavior of water molecules.

Purpose of the Study:

• To propose a theoretical and computational framework for understanding ordered hydration layers at biomolecular interfaces.
• To elucidate how these hydration layers act as multi-scale, phase-sensitive degrees of freedom.
• To link atomic-scale hydration structure to macroscale biological information processing.

Main Methods:

• Developed a shared-water coupling Hamiltonian incorporating evanescent and protonic channels for nanometer-to-subnanometer separations.
• Employed coarse-graining to derive a nonlocal complex-field description.
• Utilized a driven-dissipative Gross-Pitaevskii-type model to describe nonlinear hydration-sensitive collective modes.

Main Results:

• The framework generates testable observables: step-like phase responses, band-limited correlation windows, and multi-timescale relaxation.
• Demonstrated sensitivity to temperature, osmolytes, and hydration state.
• Showcased spontaneous emergence of quantization and fractal-like phase conservation from water channel continuity.

Conclusions:

• Ordered hydration layers are crucial, self-organizing elements in biological information processing.
• The proposed framework bridges atomic-scale water structure with macroscale biological function.
• Highlights the neglected, unifying role of water in biological systems.