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dc.contributor.authorCao, Siqin
dc.contributor.authorZhu, Lizhe
dc.contributor.authorHuang, Xuhui
dc.date.accessioned2018-01-04T07:51:37Z
dc.date.available2018-01-04T07:51:37Z
dc.date.issued2017-12-22
dc.identifier.citationCao 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.
dc.identifier.issn0026-8976
dc.identifier.issn1362-3028
dc.identifier.doi10.1080/00268976.2017.1416195
dc.identifier.urihttp://hdl.handle.net/10754/626670
dc.description.abstractThe 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.
dc.description.sponsorshipThis 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].
dc.publisherInforma UK Limited
dc.subjectIntegration equation theory
dc.subjectmolecular dynamics
dc.subjectsolvation thermodynamics
dc.title3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions
dc.typeArticle
dc.identifier.journalMolecular Physics
dc.contributor.institutionDepartment of Chemistry, Center of Systems Biology and Human Health, State Key Laboratory of Molecular Neuroscience, Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration and Reconstruction, The Hong Kong University of Science and Technology, Kowloon, Hong Kong
dc.contributor.institutionHKUST-Shenzhen Research Institute, Hi-Tech Park, Nanshan, Shenzhen, China
kaust.grant.numberOSR-2016-CRG5-3007
dc.date.published-online2017-12-22
dc.date.published-print2018-04-18


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