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"
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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;
Кључне речи:
Coordinated water / Crystal structures / Hydrogen bonds / Metal ion / Nucleic acid basesИзвор:
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2019Издавач:
- International Union of Crystallography
Финансирање / пројекти:
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-MESTD-Basic Research (BR or ON)-172065)
Напомена:
- 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
- Published version of the article: https://cer.ihtm.bg.ac.rs/handle/123456789/3521
Повезане информације:
- Повезани садржај
https://cer.ihtm.bg.ac.rs/handle/123456789/3521 - Повезани садржај
https://doi.org/10.1107/S2052520619001999
Колекције
Институција/група
IHTMTY - DATA AU - Andrić, Jelena M. AU - Stanković, Ivana AU - Zarić, Snežana PY - 2019 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/4863 AB - 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; PB - International Union of Crystallography T2 - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials T1 - 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" DO - 10.1107/S2052520619001999/px5010sup1.pdf ER -
@misc{ author = "Andrić, Jelena M. and Stanković, Ivana and Zarić, Snežana", year = "2019", 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;", publisher = "International Union of Crystallography", journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials", 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"", doi = "10.1107/S2052520619001999/px5010sup1.pdf" }
Andrić, J. M., Stanković, I.,& Zarić, S.. (2019). 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". in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials International Union of Crystallography.. https://doi.org/10.1107/S2052520619001999/px5010sup1.pdf
Andrić JM, Stanković I, Zarić S. 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". in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2019;. doi:10.1107/S2052520619001999/px5010sup1.pdf .
Andrić, Jelena M., Stanković, Ivana, Zarić, Snežana, "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"" in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials (2019), https://doi.org/10.1107/S2052520619001999/px5010sup1.pdf . .