Hydration structure of the quaternary ammonium cations

J Phys Chem B. 2010 Nov 25;114(46):15018-28. doi: 10.1021/jp106282w. Epub 2010 Oct 28.

Abstract

Two indicators of the hydropathicity of small solutes are introduced and tested by molecular dynamics simulations. These indicators are defined as probabilities of the orientation of water molecules' dipoles and hydrogen bond vectors, conditional on a generalized distance from the solute suitable for arbitrarily shaped molecules. Using conditional probabilities, it is possible to distinguish features of the distributions in close proximity of the solute. These regions contain the most significant information on the hydration structure but cannot be adequately represented by using, as is usually done, joint distance-angle probability densities. Our calculations show that using our indicators a relative hydropathicity scale for the interesting test set of the quaternary ammonium cations can be roughly determined.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Cations / chemistry*
  • Models, Molecular
  • Molecular Dynamics Simulation
  • Molecular Structure
  • Quaternary Ammonium Compounds / chemistry*
  • Solutions / chemistry
  • Water / chemistry*

Substances

  • Cations
  • Quaternary Ammonium Compounds
  • Solutions
  • Water