Search results

  1. 1.
    0586380 - ÚOCHB 2025 RIV GB eng J - Journal Article
    Sklenář, Adam - Růžičková, Lucie - Schrenková, Věra - Bednárová, Lucie - Pazderková, Markéta - Chatziadi, A. - Zmeškalová Skořepová, Eliška - Šoóš, M. - Kaminský, Jakub
    Solid-state vibrational circular dichroism for pharmaceutical applications: Polymorphs and cocrystal of sofosbuvir.
    Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy. Roč. 318, October (2024), č. článku 124478. ISSN 1386-1425. E-ISSN 1873-3557
    R&D Projects: GA MŠMT LTAUSA18085; GA MŠMT(CZ) EF16_019/0000729; GA ČR(CZ) GA24-10558S
    Research Infrastructure: e-INFRA CZ - 90140
    Institutional support: RVO:61388963 ; RVO:68378271
    Keywords : vibrational circular dichroism * solid-state * amino acids * hydroxy acids * sofosbuvir * polymorphs
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.) (FZU-D)
    Impact factor: 4.4, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1016/j.saa.2024.124478
    Permanent Link: https://hdl.handle.net/11104/0353923
     
     
  2. 2.
    0580580 - ÚOCHB 2025 RIV NL eng J - Journal Article
    Choutka, Jan - Parkan, Kamil - Pohl, Radek - Kaminský, Jakub
    On the origin of the electronic and magnetic circular dichroism of naphthyl C-glycosides: Anomeric configuration.
    Carbohydrate Research. Roč. 535, January (2024), č. článku 109021. ISSN 0008-6215. E-ISSN 1873-426X
    R&D Projects: GA MŠMT LTAUSA18085; GA ČR(CZ) GA22-17586S
    Research Infrastructure: CESNET II - 90042; CERIT-SC - 90085
    Institutional support: RVO:61388963
    Keywords : electronic circular dichroism * magnetic circular dichroism * aryl C-glycosides * anomeric configuration * conformations
    OECD category: Physical chemistry
    Impact factor: 3.1, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1016/j.carres.2023.109021
    Permanent Link: https://hdl.handle.net/11104/0349343
     

    Research data: OSF
     
  3. 3.
    0565748 - ÚOCHB 2023 RIV CH eng J - Journal Article
    Rzepiela, K. - Kaminský, Jakub - Buczek, A. - Broda, M. A. - Kupka, T.
    Electron Correlation or Basis Set Quality: How to Obtain Converged and Accurate NMR Shieldings for the Third-Row Elements?
    Molecules. Roč. 27, č. 23 (2022), č. článku 8230. E-ISSN 1420-3049
    R&D Projects: GA MŠMT LTAUSA18085; GA ČR(CZ) GA22-17586S
    Research Infrastructure: e-INFRA CZ - 90140
    Institutional support: RVO:61388963
    Keywords : NMR shieldings * basis set dependence * third-row elements
    OECD category: Physical chemistry
    Impact factor: 4.6, year: 2022
    Method of publishing: Open access
    https://doi.org/10.3390/molecules27238230
    Permanent Link: https://hdl.handle.net/11104/0337257
    FileDownloadSizeCommentaryVersionAccess
    10.3390molecules27238230.pdf11.1 MBPublisher’s postprintopen-access
     
     
  4. 4.
    0556184 - ÚOCHB 2023 RIV GB eng J - Journal Article
    Lubos, Marta - Mrázková, Lucie - Gwozdiaková, Petra - Pícha, Jan - Buděšínský, Miloš - Jiráček, Jiří - Kaminský, Jakub - Žáková, Lenka
    Functional stapled fragments of human preptin of minimised length.
    Organic & Biomolecular Chemistry. Roč. 20, č. 12 (2022), s. 2446-2454. ISSN 1477-0520. E-ISSN 1477-0539
    R&D Projects: GA ČR(CZ) GA19-14069S; GA MŠMT(CZ) EF16_019/0000729; GA MŠMT LTAUSA18085
    Research Infrastructure: e-INFRA CZ - 90140
    Institutional support: RVO:61388963
    Keywords : alpha-helical peptides * secondary structure * force field
    OECD category: Biochemistry and molecular biology
    Impact factor: 3.2, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1039/D1OB02193A
    Permanent Link: http://hdl.handle.net/11104/0331047
     
     
  5. 5.
    0553763 - ÚOCHB 2023 RIV DE eng J - Journal Article
    Alonso-Gil, S. - Parkan, K. - Kaminský, Jakub - Pohl, Radek - Miyazaki, T.
    Unlocking the Hydrolytic Mechanism of GH92 α-1,2-Mannosidases: Computation Inspires the use of C-Glycosides as Michaelis Complex Mimics.
    Chemistry - A European Journal. Roč. 28, č. 14 (2022), č. článku e202200148. ISSN 0947-6539. E-ISSN 1521-3765
    R&D Projects: GA MŠMT LTAUSA18085
    Institutional support: RVO:61388963
    Keywords : carbohydrates * conformations * enzymology * inhibitors * quantum mechanics
    OECD category: Physical chemistry
    Impact factor: 4.3, year: 2022
    Method of publishing: Open access
    https://doi.org/10.1002/chem.202200148
    Permanent Link: http://hdl.handle.net/11104/0328491
     

    Research data: RCSB PDB, RCSB PDB
     
  6. 6.
    0547276 - ÚOCHB 2022 RIV US eng J - Journal Article
    Kaminský, Jakub - Horáčková, Františka - Biačková, Nina - Hubáčková, Tereza - Socha, Ondřej - Kubelka, J.
    Double Hydrogen Bonding Dimerization Propensity of Aqueous Hydroxy Acids Investigated Using Vibrational Optical Activity.
    Journal of Physical Chemistry B. Roč. 125, č. 41 (2021), s. 11350-11363. ISSN 1520-6106. E-ISSN 1520-5207
    R&D Projects: GA MŠMT LTAUSA18085; GA ČR(CZ) GA19-19561S; GA MŠMT(CZ) EF16_019/0000729
    Research Infrastructure: e-INFRA CZ - 90140
    Institutional support: RVO:61388963
    Keywords : circular-dichroism spectra * normal-mode optimization * D-lactic acid
    OECD category: Physical chemistry
    Impact factor: 3.466, year: 2021
    Method of publishing: Limited access
    https://doi.org/10.1021/acs.jpcb.1c05480
    Permanent Link: http://hdl.handle.net/11104/0323550
     
     
  7. 7.
    0541262 - ÚOCHB 2022 RIV GB eng J - Journal Article
    Kaminský, Jakub - Andrushchenko, Valery - Bouř, Petr
    Natural and magnetic circular dichroism spectra of nucleosides: effect of the dynamics and environment.
    RSC Advances. Roč. 11, č. 14 (2021), s. 8411-8419. E-ISSN 2046-2069
    R&D Projects: GA ČR(CZ) GA20-10144S; GA MŠMT LTAUSA18085; GA MŠMT(CZ) EF16_019/0000729
    Research Infrastructure: e-INFRA CZ - 90140
    Institutional support: RVO:61388963
    Keywords : nucleosides * magnetic circular dichroism * density functional theory * spectra modelling
    OECD category: Physical chemistry
    Impact factor: 4.036, year: 2021
    Method of publishing: Open access
    https://doi.org/10.1039/D1RA00076D
    Permanent Link: http://hdl.handle.net/11104/0318852
     
     


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