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

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    Type
    Article
    Authors
    Cao, Siqin
    Zhu, Lizhe cc
    Huang, Xuhui cc
    KAUST Grant Number
    OSR-2016-CRG5-3007
    Date
    2017-12-22
    Online Publication Date
    2017-12-22
    Print Publication Date
    2018-04-18
    Permanent link to this record
    http://hdl.handle.net/10754/626670
    
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    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.
    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 Limited
    Journal
    Molecular Physics
    DOI
    10.1080/00268976.2017.1416195
    ae974a485f413a2113503eed53cd6c53
    10.1080/00268976.2017.1416195
    Scopus Count
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