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The Role of Electrostatic Interactions in IFIT5-RNA Complexes Predicted by the UBDB+EPMM Method

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dc.abstract.enElectrostatic energy has a significant contribution to intermolecular interaction energy, especially in biological systems. Unfortunately, precise quantum mechanics calculations are not feasible for large biological systems; hence, simpler calculation methods are required. We propose a method called UBDB+EPMM (University at Buffalo Pseudoatom DataBank + Exact Potential Multipole Moments), which shortens computational time without losing accuracy. Here, we characterize electrostatic interactions in selected complexes of IFIT proteins with RNA. IFIT proteins are effectors of the innate immune system, and by binding foreign RNA, they prevent the synthesis of viral proteins in human host cells; hence, they block the propagation of viruses. We show that by using the UBDB+EPMM method it is possible to describe protein-RNA interactions not only qualitatively but also quantitatively. Looking at the charge penetration contribution to electrostatic interactions, we find all amino acid residues with strong local interactions. Moreover, we confirm that electrostatic interaction of IFIT5 with pppRNA does not depend on the sequence of the RNA
dc.affiliationUniwersytet Warszawski
dc.contributor.authorDominiak, Paulina
dc.contributor.authorGórna, Maria
dc.contributor.authorMłynarczyk, Krzysztof
dc.contributor.authorKulik, Marta
dc.contributor.authorKarolak, Natalia
dc.contributor.authorBudniak, Urszula Anna
dc.date.accessioned2024-01-26T10:46:36Z
dc.date.available2024-01-26T10:46:36Z
dc.date.copyright2022-11-03
dc.date.issued2022
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.number45
dc.description.versionFINAL_PUBLISHED
dc.description.volume126
dc.identifier.doi10.1021/ACS.JPCB.2C04519
dc.identifier.issn1520-6106
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/123034
dc.identifier.weblinkhttps://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.2c04519
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Physical Chemistry B
dc.relation.pages9152-9167
dc.rightsCC-BY
dc.sciencecloudnosend
dc.titleThe Role of Electrostatic Interactions in IFIT5-RNA Complexes Predicted by the UBDB+EPMM Method
dc.typeJournalArticle
dspace.entity.typePublication