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Area of Science:

  • Computational chemistry
  • Biophysics
  • Quantum mechanics

Background:

  • Positron attachment to gas-phase molecules is known.
  • Hydrated positronic molecules are hypothesized.
  • Amino acids are fundamental biomolecules.

Purpose of the Study:

  • Investigate positron attachment to hydrated amino acids (glycine, alanine, proline).
  • Determine positron localization sites in hydrated amino acid clusters.
  • Analyze factors influencing positron binding and annihilation.

Main Methods:

  • Sequential quantum mechanics/molecular mechanics (s-QM/MM) method.
  • Any particle molecular orbital (APMO) calculations.
  • Analysis of positron binding energies, orbitals, and annihilation rates.

Main Results:

  • Positrons localize to carboxylate groups in isolated/microsolvated amino acids.
  • In larger water clusters, positrons favor water-vacuum interface states.
  • Positron-solute attachment is disfavored by hydrogen bonding; positron-solvent states dominate.

Conclusions:

  • Positron attachment to hydrated biomolecules, including zwitterions, does not occur.
  • Positron-water interactions become dominant in larger clusters.
  • Significant core orbital contributions to annihilation rates were observed.