Recent Developments in Integral Equation Theory for Solvation to Treat Density Inhomogeneity at Solute–Solvent Interface

dc.contributor.authorCao, Siqin
dc.contributor.authorKonovalov, Kirill A.
dc.contributor.authorUnarta, Ilona Christy
dc.contributor.authorHuang, Xuhui
dc.contributor.institutionDepartment of Chemistrythe Hong Kong University of Science and Technology Clear Water Bay Kowloon Hong Kong
dc.contributor.institutionCenter of System Biology and Human HealthState Key Laboratory of Molecular Neuroscience, Hong Kong Branch Clear Water Bay Kowloon Hong Kong
dc.contributor.institutionBioengineering Graduate Programthe Hong Kong University of Science and TechnologyHong Kong of Chinese National EngineeringResearch Center for Tissue Restoration and Reconstructionthe Hong Kong University of Science and Technology Clear Water Bay Kowloon Hong Kong
dc.contributor.institutionHKUST-Shenzhen Research Institute Hi-Tech Park, Nanshan Shenzhen 518057 China
dc.date.accessioned2021-03-11T11:52:24Z
dc.date.available2021-03-11T11:52:24Z
dc.date.issued2019-05-14
dc.description.abstractThe integration equation theory (IET) provides highly efficient tools for the calculation of structural and thermodynamic properties of molecular liquids. In recent years, the 3D reference interaction site model (3DRISM), the most developed IET for solvation, has been widely applied to study protein solvation, aggregation, and drug-receptor binding. However, hydrophobic solutes with sufficient size (>nm) can induce water density depletion at the solute–solvent interface. This density depletion is not considered in the original 3DRISM theory. The authors here review the recent developments of 3DRISM at hydrophobic surfaces and related theories to address this challenge. At hydrophobic surfaces, an additional hydrophobicity-induced density inhomogeneity equation is introduced to 3DRISM theory to consider this density depletion. Accordingly, several new closures equations including D2 closure and D2MSA closures are developed to enable stable numerical solutions of 3DRISM equations. These newly developed theories hold great promise for an accurate and rapid calculation of the solvation effect for complex molecular systems such as proteins. At the end of the report, the authors also provide a perspective on other challenges of the IETs as an efficient solvation model.
dc.description.sponsorshipThis work was supported by the Hong Kong Research Grant Council (16305817 and 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 (ITC-CNERC14SC01). X.H. is the Padma Harilela Associate Professor of Science.
dc.eprint.versionPost-print
dc.identifier.citationCao, S., Konovalov, K. A., Unarta, I. C., & Huang, X. (2019). Recent Developments in Integral Equation Theory for Solvation to Treat Density Inhomogeneity at Solute–Solvent Interface. Advanced Theory and Simulations, 2(7), 1900049. doi:10.1002/adts.201900049
dc.identifier.doi10.1002/adts.201900049
dc.identifier.eid2-s2.0-85087592246
dc.identifier.issn2513-0390
dc.identifier.issn2513-0390
dc.identifier.issue7
dc.identifier.journalAdvanced Theory and Simulations
dc.identifier.pages1900049
dc.identifier.urihttp://hdl.handle.net/10754/668090
dc.identifier.volume2
dc.publisherWiley
dc.relation.urlhttps://onlinelibrary.wiley.com/doi/abs/10.1002/adts.201900049
dc.rightsArchived with thanks to Advanced Theory and Simulations
dc.titleRecent Developments in Integral Equation Theory for Solvation to Treat Density Inhomogeneity at Solute–Solvent Interface
dc.typeArticle
display.details.left<span><h5>Type</h5>Article<br><br><h5>Authors</h5><a href="https://repository.kaust.edu.sa/search?query=orcid.id:0000-0002-5682-2172&spc.sf=dc.date.issued&spc.sd=DESC">Cao, Siqin</a> <a href="https://orcid.org/0000-0002-5682-2172" target="_blank"><img src="https://repository.kaust.edu.sa/server/api/core/bitstreams/82a625b4-ed4b-40c8-865a-d6a5225a26a4/content" width="16" height="16"/></a><br><a href="https://repository.kaust.edu.sa/search?query=orcid.id:0000-0001-8038-9105&spc.sf=dc.date.issued&spc.sd=DESC">Konovalov, Kirill A.</a> <a href="https://orcid.org/0000-0001-8038-9105" target="_blank"><img src="https://repository.kaust.edu.sa/server/api/core/bitstreams/82a625b4-ed4b-40c8-865a-d6a5225a26a4/content" width="16" height="16"/></a><br><a href="https://repository.kaust.edu.sa/search?query=orcid.id:0000-0002-5014-0234&spc.sf=dc.date.issued&spc.sd=DESC">Unarta, Ilona Christy</a> <a href="https://orcid.org/0000-0002-5014-0234" target="_blank"><img src="https://repository.kaust.edu.sa/server/api/core/bitstreams/82a625b4-ed4b-40c8-865a-d6a5225a26a4/content" width="16" height="16"/></a><br><a href="https://repository.kaust.edu.sa/search?query=orcid.id:0000-0002-7119-9358&spc.sf=dc.date.issued&spc.sd=DESC">Huang, Xuhui</a> <a href="https://orcid.org/0000-0002-7119-9358" target="_blank"><img src="https://repository.kaust.edu.sa/server/api/core/bitstreams/82a625b4-ed4b-40c8-865a-d6a5225a26a4/content" width="16" height="16"/></a><br><br><h5>KAUST Grant Number</h5>OSR-2016-CRG5-3007<br><br><h5>Date</h5>2019-05-14</span>
display.details.right<span><h5>Abstract</h5>The integration equation theory (IET) provides highly efficient tools for the calculation of structural and thermodynamic properties of molecular liquids. In recent years, the 3D reference interaction site model (3DRISM), the most developed IET for solvation, has been widely applied to study protein solvation, aggregation, and drug-receptor binding. However, hydrophobic solutes with sufficient size (>nm) can induce water density depletion at the solute–solvent interface. This density depletion is not considered in the original 3DRISM theory. The authors here review the recent developments of 3DRISM at hydrophobic surfaces and related theories to address this challenge. At hydrophobic surfaces, an additional hydrophobicity-induced density inhomogeneity equation is introduced to 3DRISM theory to consider this density depletion. Accordingly, several new closures equations including D2 closure and D2MSA closures are developed to enable stable numerical solutions of 3DRISM equations. These newly developed theories hold great promise for an accurate and rapid calculation of the solvation effect for complex molecular systems such as proteins. At the end of the report, the authors also provide a perspective on other challenges of the IETs as an efficient solvation model.<br><br><h5>Citation</h5>Cao, S., Konovalov, K. A., Unarta, I. C., & Huang, X. (2019). Recent Developments in Integral Equation Theory for Solvation to Treat Density Inhomogeneity at Solute–Solvent Interface. Advanced Theory and Simulations, 2(7), 1900049. doi:10.1002/adts.201900049<br><br><h5>Acknowledgements</h5>This work was supported by the Hong Kong Research Grant Council (16305817 and 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 (ITC-CNERC14SC01). X.H. is the Padma Harilela Associate Professor of Science.<br><br><h5>Publisher</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.publisher=Wiley,equals">Wiley</a><br><br><h5>Journal</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.journal=Advanced Theory and Simulations,equals">Advanced Theory and Simulations</a><br><br><h5>DOI</h5><a href="https://doi.org/10.1002/adts.201900049">10.1002/adts.201900049</a><br><br><h5>Additional Links</h5>https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.201900049</span>
kaust.acknowledged.supportUnitCRG
kaust.acknowledged.supportUnitOffice of Sponsored Research (OSR)
kaust.grant.numberOSR-2016-CRG5-3007
orcid.authorCao, Siqin::0000-0002-5682-2172
orcid.authorKonovalov, Kirill A.::0000-0001-8038-9105
orcid.authorUnarta, Ilona Christy::0000-0002-5014-0234
orcid.authorHuang, Xuhui::0000-0002-7119-9358
orcid.id0000-0002-7119-9358
orcid.id0000-0002-5014-0234
orcid.id0000-0001-8038-9105
orcid.id0000-0002-5682-2172
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