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dc.creatorAndrić, Jelena M.
dc.creatorStanković, Ivana
dc.creatorZarić, Snežana
dc.date.accessioned2021-11-24T11:18:31Z
dc.date.available2021-11-24T11:18:31Z
dc.date.issued2019
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/4863
dc.description.abstractFigure S1. Distance distribution for hydrogen bonds with coordinated and noncoordinated water, separately for different nucleic bases and positions; Table S1. The calculated interaction energies and distances between five nucleic bases and noncoordinated water molecules, at the B3LYP-D3/def2-TZVP (kcal/mol) and corrected for BSSE), MP2/def2-QZVP (kcal/mol) and noncorrected for BSSE) and CCSD(kcal/mol) and T)/CBS level; Table S2. The calculated interaction energies and distances at the B3LYP-D3/def2-TZVP level between five nucleic bases and water molecules coordinated to Zn2+ ion; Table S3. A number of hydrogen bonds between nucleic bases and coordinated water, and percentage of [M(H2O)n]x+ complexes, with different kinds of metals. Figure S2. Electrostatic potential maps for the nucleic bases. Figure S3. Distribution of the distance between water oxygen and nucleic base oxygen/nitrogen found in PDB structures for noncoordinated and coordinated water;en
dc.publisherInternational Union of Crystallography
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/3521
dc.relation.isreferencedbyhttps://doi.org/10.1107/S2052520619001999
dc.rightsopenAccess
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourceActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
dc.subjectCoordinated water
dc.subjectCrystal structures
dc.subjectHydrogen bonds
dc.subjectMetal ion
dc.subjectNucleic acid bases
dc.titleSupplementary information for: "Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds"en
dc.typedataset
dc.rights.licenseBY
dc.description.otherSupplementary information for: Andrić, Jelena M., Stanković, Ivana, Zarić, Snežana D., "Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds" in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 75 (2019):301-309, [https://doi.org/10.1107/S2052520619001999]
dc.description.otherPublished version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/3521]
dc.identifier.doi10.1107/S2052520619001999/px5010sup1.pdf
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/21133/Binding_of_metal_sup_2019.pdf
dc.type.versionpublishedVersion


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