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Pathway dependence of the efficiency of calculating free energy and entropy of solute–solute association in water

✍ Scribed by Daniel Trzesniak; Wilfred F. van Gunsteren

Book ID
108088858
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
335 KB
Volume
330
Category
Article
ISSN
0301-0104

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## Abstract Solute–solvent interaction energies for the benzene molecule dissolved in water are computed using Hartree‐Fock and B3LYP density functional theories. Explicit solvent molecules up to 14‐Å away from the dissolved benzene molecule are included in the calculation of interaction energies.