Prediction of Small Molecule Hydration Thermodynamics with Grid Cell Theory

Georgios Gerogiokas, Gaetano Calabro, Richard H. Henchman, Michelle W. Y. Southey, Richard J. Law, Julien Michel*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

An efficient methodology has been developed to quantify water energetics by analysis of explicit solvent molecular simulations of organic and biomolecular systems. The approach, grid cell theory (GCT), relies on a discretization of the cell theory methodology on a three-dimensional grid to spatially resolve the density, enthalpy, and entropy of water molecules in the vicinity of solute(s) of interest. Entropies of hydration are found to converge more efficiently than enthalpies of hydration. GCT predictions of free energies of hydration on a data set of small molecules are strongly correlated with thermodynamic integration predictions. Agreement with the experiment is comparable for both approaches. A key advantage of GCT is its ability to provide from a single simulation insightful graphical analyses of spatially resolved components of the enthalpies and entropies of hydration.

Original languageEnglish
Pages (from-to)35-48
Number of pages14
JournalJournal of Chemical Theory and Computation
Volume10
Issue number1
DOIs
Publication statusPublished - Jan 2014

Keywords

  • INHOMOGENEOUS FLUID APPROACH
  • FREE-ENERGY CALCULATIONS
  • PROTEIN-LIGAND BINDING
  • DYNAMICS SIMULATIONS
  • COMPUTER-SIMULATION
  • SOLVATION THERMODYNAMICS
  • BIOMOLECULAR SIMULATIONS
  • HYDROPHOBIC HYDRATION
  • WATER-MOLECULES
  • FORCE-FIELDS

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