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Related Experiment Video

Updated: Jun 23, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Microsolvation of cysteine: a density functional theory study.

Steven M Bachrach1, Thuy T Nguyen, Dustin W Demoin

  • 1Department of Chemistry, Trinity University, San Antonio, Texas 78212, USA. sbachrach@trinity.edu

The Journal of Physical Chemistry. A
|May 5, 2009
PubMed
Summary

The neutral tautomer of microsolvated molecules is most stable up to five water molecules. With six water molecules, the neutral and zwitterion forms become nearly energetically equivalent.

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Published on: January 25, 2020

Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Chemical Physics

Background:

  • Understanding molecular behavior in solution is crucial for various chemical and biological processes.
  • Microsolvation studies investigate the initial interactions between solute molecules and a small number of solvent molecules.
  • Tautomerization, the rearrangement of atoms within a molecule, significantly impacts its properties and interactions.

Purpose of the Study:

  • To investigate the microsolvation of neutral, zwitterionic, and unconventional zwitterionic tautomers.
  • To determine the energetic stability of different tautomers as a function of water cluster size.
  • To explore the role of hydrogen bonding in stabilizing these microsolvated systems.

Main Methods:

  • Ab initio calculations using the PBE1PBE/6-311+G(d,p) level of theory.
  • Extensive sampling of cluster configurations for one to six water molecules.
  • Analysis of hydrogen-bonding networks and their influence on tautomer stability.

Main Results:

  • The neutral tautomer is the most energetically favorable up to five water molecules.
  • With six water molecules, the neutral and zwitterion tautomers exhibit nearly isoenergetic stability.
  • The unconventional zwitterion, though stable with water, remains energetically less competitive than the other tautomers.

Conclusions:

  • Microsolvation significantly influences the relative stability of molecular tautomers.
  • The transition from neutral to zwitterionic dominance occurs around six water molecules.
  • Computational modeling provides valuable insights into the solvation dynamics of complex molecules.