Publication:

Hydration sphere structure of architectural molecules: Polyethylene glycol and polyoxymethylene oligomers

Date

2023
Journal article
https://doi.org/10.1016/j.molliq.2023.122172
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dc.contributor.authorRozza, Ahmed M.
dc.contributor.authorVanpoucke, Danny E. P.
dc.contributor.authorKrammer, Eva-Maria
dc.contributor.authorBouckaert, Julie
dc.contributor.authorBlossey, Ralf
dc.contributor.authorLensink, Marc F.
dc.contributor.authorOndrechen, Mary Jo
dc.contributor.authorBako, Imre
dc.contributor.authorOlah, Julianna
dc.contributor.authorRoos, Goedele
dc.date.accessioned2023-08-28T09:08:16Z
dc.date.available2023-07-16T17:16:04Z
dc.date.available2023-08-28T09:08:16Z
dc.date.embargo2024-02-15
dc.date.issued2023
dc.description.wosFundingTextThe computational resources and services used in this work were partially provided by the Centre de Ressources Informatiques (CRI) and by the VSC (Flemisch Supercomputer Center) , funded by the Research Foundation Flanders (FWO) and the Flemisch Government - department EWI and by the supercomputing facilities based in Debrecen, Hungary provided by NIIF of KIFUE. This work was performed with financial support from the Centre National de la Recherche Scientifique (CNRS) , the Ministere de l'Enseignement Superieur et de la Recherche in France and the National Agency for Research (ANR project HICARE 17-CE07-028-01) .J.O. acknowledge financial support of the "Vissza a Tudomanyba" grant of Budapest University of Technology and Economics, of the KU Leuven - Budapest University of Technology and Economics joint research funding (CELSA/19/017) and of project no. 2018-1.2.1-NKP-2018-00005 of the National Research, Development and Innovation Fund of Hungary. B.I. thanks the support of grant 142429 of the National Research, Development and Innovation Office of Hungary. A.M.R. thanks the support of a Stipendium Hungaricum Fellowship, the Tempus dissertation scholarship of the Tempus Public Foundation, and of the Egyptian Government. MJO thanks the Hungarian-American Fulbright Commission for a Fulbright Research Grant in support of her stay in Hungary and the U.S. National Science Foundation grant #CHE-1905214.
dc.identifier.doi10.1016/j.molliq.2023.122172
dc.identifier.issn0167-7322
dc.identifier.urihttps://imec-publications.be/handle/20.500.12860/42166
dc.publisherELSEVIER
dc.source.beginpageArt. 122172
dc.source.endpagena
dc.source.issue15 August
dc.source.journalJOURNAL OF MOLECULAR LIQUIDS
dc.source.numberofpages11
dc.source.volume384
dc.subject.keywordsEXTENDING HIRSHFELD-I
dc.subject.keywordsPOLY(ETHYLENE GLYCOL)
dc.subject.keywordsATOMIC CHARGES
dc.subject.keywordsWATER
dc.subject.keywordsCRYSTAL
dc.subject.keywordsPOLYMER
dc.subject.keywordsTOPOLOGY
dc.subject.keywordsBINDING
dc.subject.keywordsBULK
dc.subject.keywordsDRUG
dc.title

Hydration sphere structure of architectural molecules: Polyethylene glycol and polyoxymethylene oligomers

dc.typeJournal article
dspace.entity.typePublication
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