Search results
- 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: 3.466, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpcb.1c09240
Permanent Link: http://hdl.handle.net/11104/0327224
- 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: 3.321, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.biochem.1c00692
Permanent Link: http://hdl.handle.net/11104/0325428
- 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: 8.039, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.jmedchem.1c00301
Permanent Link: http://hdl.handle.net/11104/0320799
- 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: 3.466, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpcb.0c09251
Permanent Link: http://hdl.handle.net/11104/0319519
Research data: OSF - 5.0541696 - 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: 3.945, year: 2021
Method of publishing: Open access
https://doi.org/10.1039/D0CP05993E
Permanent Link: http://hdl.handle.net/11104/0319224
- 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: 16.823, year: 2021
Method of publishing: Open access
https://doi.org/10.1002/anie.202016805
Permanent Link: http://hdl.handle.net/11104/0319101
- 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: 3.321, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.biochem.0c00949
Permanent Link: http://hdl.handle.net/11104/0318895
- 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
- 9.0489837 - 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
- 10.0489512 - 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