Search results
- 1.0562866 - ÚOCHB 2023 RIV US eng J - Journal Article
Fukal, Jiří - Zgarbová, M. - Jurečka, P. - Šebera, Jakub - Sychrovský, Vladimír
Probabilistic Interpretation of NMR J-Couplings Determines BI-BII State Equilibria in DNA.
Journal of Chemical Theory and Computation. Roč. 18, č. 11 (2022), s. 6989-6999. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GA19-13436S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : molecular dynamics simulations * phosphorus chemical shifts * nucleic acid backbone
OECD category: Biophysics
Impact factor: 5.5, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.jctc.2c00733
Permanent Link: https://hdl.handle.net/11104/0335048 - 2.0547591 - ÚOCHB 2023 RIV US eng J - Journal Article
Fukal, Jiří - Buděšínský, Miloš - Páv, Ondřej - Jurečka, P. - Zgarbová, M. - Šebera, Jakub - Sychrovský, Vladimír
The Ad-MD method to calculate NMR shift including effects due to conformational dynamics: The 31P NMR shift in DNA.
Journal of Computational Chemistry. Roč. 43, č. 2 (2022), s. 132-143. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA ČR(CZ) GA19-13436S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : 31P NMR shift * DNA phosphate * MD averaging
OECD category: Biophysics
Impact factor: 3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1002/jcc.26778
Permanent Link: http://hdl.handle.net/11104/0323804 - 3.0533113 - ÚOCHB 2021 RIV DE eng J - Journal Article
Giassa, I.C. - Vavrinská, A. - Zelinka, J. - Šebera, Jakub - Sychrovský, Vladimír - Boelens, R. - Fiala, R. - Trantírek, L.
HERMES – A Software Tool for the Prediction and Analysis of Magnetic-Field-Induced Residual Dipolar Couplings in Nucleic Acids.
ChemPlusChem. Roč. 85, č. 9 (2020), s. 2177-2185. ISSN 2192-6506. E-ISSN 2192-6506
R&D Projects: GA ČR(CZ) GA19-13436S
Institutional support: RVO:61388963
Keywords : field-induced residual dipolar couplings * magnetic susceptibility anisotropy * NMR * nucleic acids * prediction software
OECD category: Physical chemistry
Impact factor: 2.863, year: 2020
Method of publishing: Limited access
https://doi.org/10.1002/cplu.202000505
Permanent Link: http://hdl.handle.net/11104/0311738 - 4.0508902 - ÚOCHB 2020 RIV US eng J - Journal Article
Kupka, T. - Leszczyńska, M. - Ejsmont, K. - Mnich, A. - Broda, M. - Thangavel, Karthick - Kaminský, Jakub
Phosphorus mononitride: A difficult case for theory.
International Journal of Quantum Chemistry. Roč. 119, č. 24 (2019), č. článku e26032. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA ČR(CZ) GA19-13436S
Institutional support: RVO:61388963
Keywords : NMR * Phosphorus nitride * PN * structure * vibrational frequency
OECD category: Physical chemistry
Impact factor: 1.747, year: 2019
Method of publishing: Limited access
https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26032
Permanent Link: http://hdl.handle.net/11104/0299696 - 5.0507455 - ÚOCHB 2020 RIV GB eng J - Journal Article
Sychrovský, Vladimír - Šaman, David - Fiala, R. - Humpa, O. - Sýkora, Jan - Kessler, P. - Blechta, Vratislav - Dobrev, Petre - Schraml, Jan
Ascorbigen A—NMR identification.
Magnetic Resonance in Chemistry. Roč. 57, č. 12 (2019), s. 1084-1096. ISSN 0749-1581. E-ISSN 1097-458X
R&D Projects: GA ČR GA15-12719S; GA ČR GA16-10948S; GA ČR(CZ) GA19-13436S
Institutional support: RVO:61388963 ; RVO:67985858 ; RVO:61389030
Keywords : 13C NMR * 13C–13C coupling constants * 13C–1H coupling constants * 1H NMR * 1H–1H coupling constants * natural product * NMR * NOE * rotamers * stereochemistry
OECD category: Physical chemistry; Physical chemistry (UCHP-M)
Impact factor: 2.035, year: 2019
Method of publishing: Limited access
https://onlinelibrary.wiley.com/doi/abs/10.1002/mrc.4890
Permanent Link: http://hdl.handle.net/11104/0298443File Download Size Commentary Version Access mrc.4890.pdf 0 1.4 MB Publisher’s postprint require - 6.0507296 - ÚOCHB 2020 RIV GB eng J - Journal Article
Fukal, Jiří - Páv, Ondřej - Buděšínský, Miloš - Rosenberg, Ivan - Šebera, Jakub - Sychrovský, Vladimír
Structural interpretation of the 31P NMR chemical shifts in thiophosphate and phosphate: key effects due to spin-orbit and explicit solvent.
Physical Chemistry Chemical Physics. Roč. 21, č. 19 (2019), s. 9924-9934. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA19-13436S
Institutional support: RVO:61388963
Keywords : correlated molecular calculations * density functional methods * Gaussian basis sets
OECD category: Physical chemistry
Impact factor: 3.430, year: 2019
Method of publishing: Limited access
https://pubs.rsc.org/en/content/articlelanding/2019/CP/C9CP01460H#!divAbstract
Permanent Link: http://hdl.handle.net/11104/0298312