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Structural and dynamical heterogeneities at glutamine-water interfaces.

Muhammad Nawaz Qaisrani1, Luca Grisanti2, Ralph Gebauer3

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Water behavior at amino acid crystal surfaces is crucial for nucleation. Molecular dynamics simulations reveal distinct water structures and dynamics at l-glutamine surfaces, impacting crystal formation.

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Biophysics

Background:

  • Water's behavior at solid-amino acid interfaces is understudied.
  • Understanding interfacial water is key to crystal nucleation processes.

Purpose of the Study:

  • Investigate structural and dynamical properties of water at l-glutamine crystal surfaces.
  • Explore how different surface facets influence water behavior.
  • Examine the effect of solute concentration on interfacial water dynamics.

Main Methods:

  • Molecular dynamics simulations.
  • Analysis of water structure, orientation, and dynamics.
  • Study of water near (100), (010), and (001) surfaces of l-glutamine.

Main Results:

  • Each l-glutamine surface exhibits unique water structural, orientational, and dynamical correlations.
  • A glassy interfacial water layer forms, characterized by rotationally arrested molecules and slowed diffusion.
  • Increased solute concentration leads to trapped water pockets, significantly altering dynamics.

Conclusions:

  • Interfacial water dynamics are surface-specific and influenced by amino acid chemical groups.
  • The formation of a glassy water layer and trapped water pockets impacts crystal nucleation.
  • Solvent dynamics play a critical role in the nucleation of amino acid crystals.