Search results

  1. 1.
    0552067 - ÚOCHB 2023 RIV US eng J - Journal Article
    Bím, Daniel - Navrátil, Michal - Gutten, Ondrej - Konvalinka, Jan - Kutil, Zsofia - Culka, Martin - Navrátil, Václav - Alexandrova, A. N. - Bařinka, Cyril - Rulíšek, Lubomír
    Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II.
    Journal of Physical Chemistry B. Roč. 126, č. 1 (2022), s. 132-143. ISSN 1520-6106. E-ISSN 1520-5207
    R&D Projects: GA MŠk(CZ) LTAUSA19148; GA ČR(CZ) GA18-14167S; GA ČR(CZ) GJ19-22269Y
    Institutional support: RVO:61388963 ; RVO:86652036
    Keywords : monoamine-oxidase B * reaction mechanism * membrane antigen
    OECD category: Physical chemistry
    Impact factor: 2.991, year: 2020
    Method of publishing: Limited access
    https://doi.org/10.1021/acs.jpcb.1c09240
    Permanent Link: http://hdl.handle.net/11104/0327224
     
     
  2. 2.
    0549413 - ÚOCHB 2022 RIV US eng J - Journal Article
    Novotná, Barbora - Holá, Lucie - Staś, Monika - Gutten, Ondrej - Smola, Miroslav - Zavřel, Martin - Vavřina, Zdeněk - Buděšínský, Miloš - Liboska, Radek - Chevrier, Florian - Dobiaš, Juraj - Bouřa, Evžen - Rulíšek, Lubomír - Birkuš, Gabriel
    Enzymatic Synthesis of 3′-5′, 3′-5′ Cyclic Dinucleotides, Their Binding Properties to the Stimulator of Interferon Genes Adaptor Protein, and Structure/Activity Correlations.
    Biochemistry. Roč. 60, č. 48 (2021), s. 3714-3727. ISSN 0006-2960
    R&D Projects: GA MŠk(CZ) EF16_019/0000729; GA ČR(CZ) GA20-08772S
    Institutional support: RVO:61388963
    Keywords : cytosolic DNA sensor * c-di-GMP * structural analysis
    OECD category: Biochemistry and molecular biology
    Impact factor: 3.162, year: 2020
    Method of publishing: Limited access
    https://doi.org/10.1021/acs.biochem.1c00692
    Permanent Link: http://hdl.handle.net/11104/0325428
     
     
  3. 3.
    0543611 - ÚOCHB 2022 RIV US eng J - Journal Article
    Pimková Polidarová, Markéta - Břehová, Petra - Kaiser, Martin Maxmilian - Smola, Miroslav - Dračínský, Martin - Smith, Joshua - Marek, Aleš - Dejmek, Milan - Šála, Michal - Gutten, Ondrej - Rulíšek, Lubomír - Novotná, Barbora - Brázdová, Andrea - Janeba, Zlatko - Nencka, Radim - Bouřa, Evžen - Páv, Ondřej - Birkuš, Gabriel
    Synthesis and Biological Evaluation of Phosphoester and Phosphorothioate Prodrugs of STING Agonist 3′,3′-c-Di(2′F,2′dAMP).
    Journal of Medicinal Chemistry. Roč. 64, č. 11 (2021), s. 7596-7616. ISSN 0022-2623. E-ISSN 1520-4804
    R&D Projects: GA MŠk(CZ) EF16_019/0000729; GA ČR(CZ) GA20-08772S
    Institutional support: RVO:61388963
    Keywords : DNA sensor * interferon genes * cyclic GMP-AMP
    OECD category: Medicinal chemistry
    Impact factor: 7.446, year: 2020
    Method of publishing: Limited access
    https://doi.org/10.1021/acs.jmedchem.1c00301
    Permanent Link: http://hdl.handle.net/11104/0320799
     
     
  4. 4.
    0542023 - ÚOCHB 2022 RIV US eng J - Journal Article
    Culka, Martin - Kalvoda, Tadeáš - Gutten, Ondrej - Rulíšek, Lubomír
    Mapping Conformational Space of All 8000 Tripeptides by Quantum Chemical Methods: What Strain Is Affordable within Folded Protein Chains?
    Journal of Physical Chemistry B. Roč. 125, č. 1 (2021), s. 58-69. ISSN 1520-6106. E-ISSN 1520-5207
    R&D Projects: GA ČR(CZ) GA20-08772S
    Institutional support: RVO:61388963
    Keywords : protein structure * quantum chemistry * energy
    OECD category: Physical chemistry
    Impact factor: 2.991, year: 2020
    Method of publishing: Limited access
    https://doi.org/10.1021/acs.jpcb.0c09251
    Permanent Link: http://hdl.handle.net/11104/0319519
     

    Research data: OSF
     
  5. 5.
    0541696 - ÚOCHB 2022 RIV GB eng J - Journal Article
    Gutten, Ondrej - Jurečka, P. - Tehrani, Zahra Aliakbar - Buděšínský, Miloš - Řezáč, Jan - Rulíšek, Lubomír
    Conformational energies and equilibria of cyclic dinucleotides in vacuo and in solution: computational chemistry vs. NMR experiments.
    Physical Chemistry Chemical Physics. Roč. 23, č. 12 (2021), s. 7280-7294. ISSN 1463-9076. E-ISSN 1463-9084
    R&D Projects: GA ČR(CZ) GA20-08772S
    Research Infrastructure: e-INFRA CZ - 90140
    Institutional support: RVO:61388963
    Keywords : benchmarking * computational chemistry * dihedral angle
    OECD category: Physical chemistry
    Impact factor: 3.676, year: 2020
    Method of publishing: Open access
    https://doi.org/10.1039/D0CP05993E
    Permanent Link: http://hdl.handle.net/11104/0319224
     
     
  6. 6.
    0541558 - ÚOCHB 2022 RIV DE eng J - Journal Article
    Smola, Miroslav - Gutten, Ondrej - Dejmek, Milan - Kožíšek, Milan - Evangelidis, Thomas - Tehrani, Zahra Aliakbar - Novotná, Barbora - Nencka, Radim - Birkuš, Gabriel - Rulíšek, Lubomír - Bouřa, Evžen
    Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein.
    Angewandte Chemie - International Edition. Roč. 60, č. 18 (2021), s. 10172-10178. ISSN 1433-7851. E-ISSN 1521-3773
    R&D Projects: GA ČR(CZ) GA20-08772S; GA MŠk(CZ) EF16_019/0000729
    Research Infrastructure: e-INFRA CZ - 90140
    Institutional support: RVO:61388963
    Keywords : conformational analysis * cyclic dinucleotides * entropy * quantum chemistry * strain energy
    OECD category: Physical chemistry
    Impact factor: 15.336, year: 2020
    Method of publishing: Open access
    https://doi.org/10.1002/anie.202016805
    Permanent Link: http://hdl.handle.net/11104/0319101
     
     
  7. 7.
    0541319 - ÚOCHB 2022 RIV US eng J - Journal Article
    Vavřina, Zdeněk - Gutten, Ondrej - Smola, Miroslav - Zavřel, Martin - Tehrani, Zahra Aliakbar - Charvát, Vilém - Kožíšek, Milan - Bouřa, Evžen - Birkuš, Gabriel - Rulíšek, Lubomír
    Protein-Ligand Interactions in the STING Binding Site Probed by Rationally Designed Single-Point Mutations: Experiment and Theory.
    Biochemistry. Roč. 60, č. 8 (2021), s. 607-620. ISSN 0006-2960
    R&D Projects: GA ČR(CZ) GA20-08772S; GA MŠk(CZ) EF16_019/0000729
    Institutional support: RVO:61388963
    Keywords : ligand-binding * STING protein * structural biology * QM/MM calculations
    OECD category: Biochemistry and molecular biology
    Impact factor: 3.162, year: 2020
    Method of publishing: Limited access
    https://doi.org/10.1021/acs.biochem.0c00949
    Permanent Link: http://hdl.handle.net/11104/0318895
     
     
  8. 8.
    0519161 - ÚOCHB 2020 RIV US eng J - Journal Article
    Novotná, Barbora - Vaneková, Lenka - Zavřel, Martin - Buděšínský, Miloš - Dejmek, Milan - Smola, Miroslav - Gutten, Ondrej - Tehrani, Zahra Aliakbar - Pimková Polidarová, Markéta - Brázdová, Andrea - Liboska, Radek - Štěpánek, Ivan - Vavřina, Zdeněk - Jandušík, Tomáš - Nencka, Radim - Rulíšek, Lubomír - Bouřa, Evžen - Brynda, Jiří - Páv, Ondřej - Birkuš, Gabriel
    Enzymatic Preparation of 2′–5′,3′–5′-Cyclic Dinucleotides, Their Binding Properties to Stimulator of Interferon Genes Adaptor Protein, and Structure/Activity Correlations.
    Journal of Medicinal Chemistry. Roč. 62, č. 23 (2019), s. 10676-10690. ISSN 0022-2623. E-ISSN 1520-4804
    R&D Projects: GA MŠk(CZ) EF16_019/0000729; GA ČR(CZ) GA20-08772S
    Institutional support: RVO:61388963
    Keywords : cyclic GMP-AMP * cytosolic DNA sensor * di-GMP
    OECD category: Organic chemistry
    Impact factor: 6.205, year: 2019
    Method of publishing: Limited access
    https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.9b01062
    Permanent Link: http://hdl.handle.net/11104/0304187
     
     
  9. 9.
    0489837 - ÚOCHB 2019 RIV US eng J - Journal Article
    Řezáč, Jan - Bím, Daniel - Gutten, Ondrej - Rulíšek, Lubomír
    Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set.
    Journal of Chemical Theory and Computation. Roč. 14, č. 3 (2018), s. 1254-1266. ISSN 1549-9618. E-ISSN 1549-9626
    R&D Projects: GA ČR(CZ) GA17-24155S; GA ČR(CZ) GJ16-11321Y
    Institutional support: RVO:61388963
    Keywords : density functional theory * main group thermochemistry * generalized gradient approximation
    OECD category: Physical chemistry
    Impact factor: 5.313, year: 2018
    Permanent Link: http://hdl.handle.net/11104/0284170
     
     
  10. 10.
    0489512 - ÚOCHB 2019 RIV US eng J - Journal Article
    Gutten, Ondrej - Bím, Daniel - Řezáč, Jan - Rulíšek, Lubomír
    Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology.
    Journal of Chemical Information and Modeling. Roč. 58, č. 1 (2018), s. 48-60. ISSN 1549-9596. E-ISSN 1549-960X
    R&D Projects: GA ČR(CZ) GA17-24155S
    Institutional support: RVO:61388963
    Keywords : reduction potentials * correlation energy * aqueous solution
    OECD category: Physical chemistry
    Impact factor: 3.966, year: 2018
    Permanent Link: http://hdl.handle.net/11104/0283913