dc.creator | Andrić, Jelena M. | |
dc.creator | Stanković, Ivana | |
dc.creator | Zarić, Snežana | |
dc.date.accessioned | 2021-11-24T11:18:31Z | |
dc.date.available | 2021-11-24T11:18:31Z | |
dc.date.issued | 2019 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/4863 | |
dc.description.abstract | Figure 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.publisher | International Union of Crystallography | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | |
dc.relation.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/3521 | |
dc.relation.isreferencedby | https://doi.org/10.1107/S2052520619001999 | |
dc.rights | openAccess | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials | |
dc.subject | Coordinated water | |
dc.subject | Crystal structures | |
dc.subject | Hydrogen bonds | |
dc.subject | Metal ion | |
dc.subject | Nucleic acid bases | |
dc.title | Supplementary 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.type | dataset | |
dc.rights.license | BY | |
dc.description.other | Supplementary 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.other | Published version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/3521] | |
dc.identifier.doi | 10.1107/S2052520619001999/px5010sup1.pdf | |
dc.identifier.fulltext | http://cer.ihtm.bg.ac.rs/bitstream/id/21133/Binding_of_metal_sup_2019.pdf | |
dc.type.version | publishedVersion | |