Search results
- 1.0557148 - ÚOCHB 2023 CZ eng A - Abstract
Fukal, Jiří - Šebera, Jakub - Buděšínský, Miloš - Rosenberg, Ivan - Jurečka, P. - Sychrovský, Vladimír
Ad-MD method for calculation of NMR shift and indirect spin-spin scalar coupling including the effects due to molecular dynamic.
35th NMR Valtice. Central European NMR Meeting. Brno: Tribun EU, 2022 - (Novotný, J.; Marek, R.). C31. ISBN 9788026317173.
[NMR Valtice. Central European NMR Meeting /35./. 24.04.2022-27.04.2022, Valtice]
Institutional support: RVO:61388963
Keywords : NMR shift * molecular dynamics * scalar coupling
OECD category: Physical chemistry
Permanent Link: http://hdl.handle.net/11104/0331204 - 2.0510564 - ÚOCHB 2020 CZ eng A - Abstract
Fukal, Jiří - Páv, Ondřej - Buděšínský, Miloš - Rosenberg, Ivan - Šebera, Jakub - Sychrovský, Vladimír
Structural interpretation of the 31P NMR chemical shift in phosphorothiolate and phosphate.
34th NMR Valtice. Central European NMR Meeting. Brno: Tribun EU, 2019 - (Novotný, J.; Marek, R.). C22. ISBN 978-80-263-1462-2.
[NMR Valtice. Central European NMR Meeting /34./. 31.03.2019-03.04.2019, Valtice]
Institutional support: RVO:61388963
Keywords : 31P NMR * phosphate * phosphorothiolate * DFT
OECD category: Physical chemistry
Permanent Link: http://hdl.handle.net/11104/0301007 - 3.0509161 - ÚOCHB 2020 ES eng A - Abstract
Šebera, Jakub - Sychrovský, Vladimír - Fukal, Jiří
Theoretical study of charge transport in the metal-mediated base pairs: T-Hg(II)-T, T-2Ag(I)-T and Ts-2Ag(I)-Ts.
18th International Conference on Density-Functional Theory and its Applications. Alicante: University of Alicante, 2019. s. 175.
[International Conference on Density-Functional Theory and its Applications /18./. 22.07.2019-26.07.2019, Alicante]
R&D Projects: GA ČR(CZ) GA18-14990S
Institutional support: RVO:61388963
Keywords : DFT/NEGF method * metallo-base-pairs * single-molecule conductance
OECD category: Physical chemistry
Permanent Link: http://hdl.handle.net/11104/0302451 - 4.0491251 - ÚOCHB 2019 PL eng A - Abstract
Šebera, Jakub - Řeha, David - Kolivoška, Viliam - Sebechlebská, Táňa - Hromadová, Magdaléna - Tanaka, Y. - Buděšínský, Miloš - Sychrovský, Vladimír
The study of charge transfer through damaged DNA duplexes.
Modeling & Design of Molecular Materials 2018. Polanica-Zdrój: Wroclaw University of Science nad Technology, 2018. P41B.
[Modeling & Design of Molecular Materials 2018. 24.06.2018-28.06.2018, Polanica-Zdrój]
R&D Projects: GA ČR(CZ) GA18-14990S
Institutional support: RVO:61388963 ; RVO:61388971 ; RVO:61388955
Keywords : 8-oxoguanine * DFT * DNA
OECD category: Physical chemistry
Permanent Link: http://hdl.handle.net/11104/0285527 - 5.0491249 - ÚOCHB 2019 FR eng A - Abstract
Šebera, Jakub - Řeha, David - Kolivoška, Viliam - Sebechlebská, Táňa - Hromadová, Magdaléna - Tanaka, Y. - Kratochvílová, Irena - Buděšínský, Miloš - Sychrovský, Vladimír
The study of charge transfer through DNA duplex incorporating T-Hg-T metal-mediated base pair.
16th International Congress of Quantum Chemistry. Menton: IAQMS, 2018. B99.
[International Congress of Quantum Chemistry /16./. 18.06.2018-23.06.2018, Menton]
R&D Projects: GA ČR(CZ) GA18-14990S
Institutional support: RVO:61388963 ; RVO:61388971 ; RVO:61388955 ; RVO:68378271
Keywords : metal-mediated base pair * charge transfer * DNA
OECD category: Physical chemistry
Permanent Link: http://hdl.handle.net/11104/0285525 - 6.0489773 - ÚOCHB 2019 CZ eng A - Abstract
Šebera, Jakub - Řeha, David - Kolivoška, V. - Sebechlebská, Táňa - Hromadová, M. - Tanaka, Y. - Buděšínský, Miloš - Sychrovský, Vladimír
The theoretical study of charge transfer efficiency through damaged DNA duplexes.
Materials Structure in Chemistry, Biology, Physics and Technology. Czech and Slovak Crystallographic Association. Roč. 25, č. 1 (2018), s. 50-51. ISSN 1211-5894.
[Discussions in Structural Molecular Biology /15./. 22.03.2018-24.03.2018, Nové Hrady]
R&D Projects: GA ČR(CZ) GA18-14990S
Institutional support: RVO:61388963 ; RVO:61388971 ; RVO:61388955
Keywords : charge transfer * DFT * DNA
OECD category: Physical chemistry
Permanent Link: http://hdl.handle.net/11104/0284805 - 7.0489770 - ÚOCHB 2019 CZ eng A - Abstract
Fukal, Jiří - Páv, Ondřej - Buděšínský, Miloš - Šebera, Jakub - Sychrovský, Vladimír
The benchmark of 31P NMR parameters in phosphate: A case study on structurally constrained and flexible phosphate.
Materials Structure in Chemistry, Biology, Physics and Technology. Czech and Slovak Crystallographic Association. Roč. 25, č. 1 (2018), s. 35. ISSN 1211-5894.
[Discussions in Structural Molecular Biology /15./. 22.03.2018-24.03.2018, Nové Hrady]
Institutional support: RVO:61388963
Keywords : NMR * phosphate * DFT
OECD category: Physical chemistry
Permanent Link: http://hdl.handle.net/11104/0284803 - 8.0476445 - ÚOCHB 2018 CZ eng A - Abstract
Šebera, Jakub - Tanaka, Y. - Kojima, C. - Hattori, Y. - Řeha, David - Nencka, Radim - Fukal, Jiří - Sychrovský, Vladimír
The mechanism of the glycosylase reaction with hOGG1: concerted effect of Lys249 and Asp268 during excision of oxoG.
7th Visegrad Symposium on Structural Systems Biology. Nové Hrady: Institute of Microbiology, 2017.
[Visegrad Symposium on Structural Systems Biology /7./. 21.06.2017-24.06.2017, Nové Hrady]
R&D Projects: GA ČR GA13-27676S
Institutional support: RVO:61388963 ; RVO:61388971
Keywords : QM/MM * NMR * hOGG1 * enzymatic catalysis
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0272944 - 9.0476441 - ÚOCHB 2018 CZ eng A - Abstract
Šebera, Jakub - Tanaka, Y. - Kojima, C. - Hattori, Y. - Řeha, David - Nencka, Radim - Fukal, Jiří - Sychrovský, Vladimír
The excision of OxoG base with hOGG1 BER enzyme; towards validation of the catalytic pathway.
7th Visegrad Symposium on Structural Systems Biology. Nové Hrady: Institute of Microbiology, 2017.
[Visegrad Symposium on Structural Systems Biology /7./. 21.06.2017-24.06.2017, Nové Hrady]
R&D Projects: GA ČR GA13-27676S
Institutional support: RVO:61388963 ; RVO:61388971
Keywords : QM/MM * NMR * hOGG1 * enzymatic catalysis
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0272941 - 10.0457097 - ÚOCHB 2016 IT eng A - Abstract
Šebera, Jakub - Trantírek, L. - Tanaka, Y. - Nencka, Radim - Fukal, J. - Sychrovský, Vladimír
The activation of N-glycosidic bond cleavage operated by hOGG1 enzyme can be specifically controlled by electrophilicity/nucleophilicity of the glycosidic nitrogen of normal/damaged nucleosides.
TheoBio2015. 7th International Theoretical Biophysics Symposium. Cagliari: -, 2015. P29.
[TheoBio2015. International Theoretical Biophysics Symposium /7./. 08.06.2015-12.06.2015, Cagliari]
Institutional support: RVO:61388963
Keywords : hOGG1 * DFT * glycosidic nitrogen
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0257531