3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions

Siqin Cao, Lizhe Zhu, Xuhui Huang

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

The 3D reference interaction site model (3DRISM) is a powerful tool to study the thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the inhomogeneity of the solvent density around them poses a great challenge to the 3DRISM theory. To address this issue, we have previously introduced the hydrophobic-induced density inhomogeneity theory (HI) for purely hydrophobic solutes. To further consider the complex hydrophobic solutes containing partial charges, here we propose the D2MSA closure to incorporate the short-range and long-range interactions with the D2 closure and the mean spherical approximation, respectively. We demonstrate that our new theory can compute the solvent distributions around real hydrophobic solutes in water and complex organic solvents that agree well with the explicit solvent molecular dynamics simulations.
Original languageEnglish (US)
Pages (from-to)1003-1013
Number of pages11
JournalMolecular Physics
Volume116
Issue number7-8
DOIs
StatePublished - Dec 22 2017
Externally publishedYes

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