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

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.

KEYWORDS:

• Integration equation theory
• molecular dynamics
• solvation thermodynamics

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by the Hong Kong Research Grant Council [16305817], [16302214], [16304215], [16318816], [AoE/P-705/16]; King Abdullah University of Science and Technology (KAUST) Office of Sponsored Research (OSR) [OSR-2016-CRG5-3007]; Shenzhen Science and Technology Innovation Committee [JCYJ20170413173837121]; and Innovation and Technology Commission [ITCPD/17-9 and ITC-CNERC14SC01].