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Many-body interaction in glycine-(water)3 complex using density functional theory method.

Ajay Chaudhari1, Prabhat K Sahu, Shyi-Long Lee

  • 1Department of Chemistry and Biochemistry, National Chung-Cheng University, Ming-Hsiung, ChiaYi-621, Taiwan.

The Journal of Chemical Physics
|July 23, 2004
PubMed
Summary

Researchers identified the most stable glycine-(water)3 complex structure using density functional theory. This study details the binding energies and confirms stability through chemical properties, offering insights into molecular interactions.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Quantum chemistry

Background:

  • Glycine is a fundamental amino acid with diverse biological roles.
  • Water molecules significantly influence the structure and properties of biomolecules.
  • Understanding glycine-water interactions is crucial for biochemistry and drug design.

Purpose of the Study:

  • To determine the most stable structural configurations of the glycine-(water)3 complex.
  • To investigate the energetic contributions of various interactions within the complex.
  • To validate the stability of the identified conformers using quantum chemical descriptors.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • The 6-311++G* basis set was utilized for electronic structure calculations.

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  • Binding energies, relaxation energies, and many-body interaction energies (two-, three-, and four-body) were computed.

    • Main Results:

    • Five distinct, optimized conformers of the glycine-(water)3 complex were identified.
    • The most stable conformer exhibited a BSSE-corrected total energy of -513.9179677 Hartree and a binding energy of -27.28 Kcal/mol.
    • Relaxation, two-body, and three-body energies significantly contributed to the total binding energy, while four-body interactions were negligible.

    Conclusions:

    • The study successfully identified the most stable structure of the glycine-(water)3 complex.
    • Computational analysis revealed significant contributions from lower-order many-body interactions to the complex's stability.
    • Chemical hardness and chemical potential values corroborated the energetic findings, confirming the stability of the lowest-energy conformer.