Modified proximity criteria for the analysis of the solvation of a polyfunctional solute

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Abstract

The proximity criterion of Mehrotra and Beveridge, that divides the region around a solute into the Voronoi polyhedra defined by the solute atoms, has been modified to use the radical planes based on the solute atom Van der Waals spheres, as suggested by Gellatly and Finney, or on the interaction strength of the atom with the solvent. A comparison of these promiximity criteria is given using the aqueous hydration of trans N-methyl acetamide.

Original languageEnglish
Pages (from-to)327-332
Number of pages6
JournalMolecular Simulation
Volume1
Issue number5
DOIs
StatePublished - 1 Aug 1988
Externally publishedYes

Keywords

  • Proximity criterion
  • Voronoi polyhedra
  • hydration

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