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

Huang, Xuhui

KAUST Grant Number
OSR-2016-CRG5-3007Date
2017-12-22Online Publication Date
2017-12-22Print Publication Date
2018-04-18Permanent link to this record
http://hdl.handle.net/10754/626670
Metadata
Show full item recordAbstract
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.Citation
Cao S, Zhu L, Huang X (2017) 3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions. Molecular Physics: 1–11. Available: http://dx.doi.org/10.1080/00268976.2017.1416195.Sponsors
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].Publisher
Informa UK LimitedJournal
Molecular Physicsae974a485f413a2113503eed53cd6c53
10.1080/00268976.2017.1416195