Search results
- 1.0586002 - ÚOCHB 2025 RIV US eng J - Journal Article
Spiwoková, Petra - Horn, Martin - Fanfrlík, Jindřich - Jílková, Adéla - Fajtová, Pavla - Leontovyč, Adrian - Houštecká, Radka - Bieliková, Lucia - Brynda, Jiří - Chanová, M. - Mertlíková-Kaiserová, Helena - Diaz-Caro, E. J. E. - Almaliti, J. - El Sakkary, N. - Gerwick, W. H. - Caffrey, C. R. - Mareš, Michael
Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis.
ACS Infectious Diseases. (2024). ISSN 2373-8227
R&D Projects: GA MŠMT(CZ) LTAUSA19109; GA MŠMT(CZ) LUAUS23050; GA MZd(CZ) NV18-05-00345
Institutional support: RVO:61388963
Keywords : cathepsin B * cysteine proteas * drug targe * parasit * schistosoma manson * acrylamide inhibitor
Impact factor: 5.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1021/acsinfecdis.3c00589
Permanent Link: https://hdl.handle.net/11104/0353623 - 2.0585093 - ÚOCHB 2025 RIV US eng J - Journal Article
Keller, W. - Fanfrlík, Jindřich - Hnyk, Drahomír
Beyond the Limits of Perbromo-Substituted Octahedral Pnictogenaboranes: A Spectroscopic and Computational Study.
European Journal of Inorganic Chemistry. (2024), č. článku e202400053. ISSN 1434-1948. E-ISSN 1099-0682
R&D Projects: GA ČR(CZ) GA19-17156S
Institutional support: RVO:61388963 ; RVO:61388980
Impact factor: 2.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/ejic.202400053
Permanent Link: https://hdl.handle.net/11104/0352830 - 3.0582928 - ÚOCHB 2025 RIV US eng J - Journal Article
Pecina, Adam - Fanfrlík, Jindřich - Lepšík, Martin - Řezáč, Jan
SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein-ligand binding affinity predictions in minutes.
Nature Communications. Roč. 15, February (2024), č. článku 1127. E-ISSN 2041-1723
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388963
Keywords : NDDO approximations * free-energies * docking
Impact factor: 16.6, year: 2022
Method of publishing: Open access
https://doi.org/10.1038/s41467-024-45431-8
Permanent Link: https://hdl.handle.net/11104/0350971
Research data: ZENODO - 4.0578339 - ÚOCHB 2024 RIV GB eng J - Journal Article
Keller, W. - Hofmann, M. - Wadepohl, H. - Enders, M. - Fanfrlík, Jindřich - Hnyk, Drahomír
Chlorinated polyhedral selenaboranes revisited by joint experimental/computational efforts: the formation of closo-1-SeB9Cl9 and the crystal structure of closo-SeB11Cl11.
Dalton Transactions. Roč. 52, č. 45 (2023), s. 16886-16893. ISSN 1477-9226. E-ISSN 1477-9234
R&D Projects: GA ČR(CZ) GA23-05083S
Institutional support: RVO:61388963 ; RVO:61388980
Keywords : NMR chemical shifts * 1-thia-closo-dodecaborane(11) * phosphaboranes
OECD category: Physical chemistry; Inorganic and nuclear chemistry (UACH-T)
Impact factor: 4, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D3DT02987E
Permanent Link: https://hdl.handle.net/11104/0347344
Research data: CCDC - 5.0573883 - ÚOCHB 2024 RIV GB eng J - Journal Article
Keller, W. - Sárosi, M. B. - Fanfrlík, Jindřich - Straka, Michal - Holub, Josef - McKee, M. L. - Hnyk, Drahomír
Boron-based octahedral dication experimentally detected: DFT surface confirms its availability.
RSC Advances. Roč. 13, č. 28 (2023), s. 19627-19637. E-ISSN 2046-2069
R&D Projects: GA ČR(CZ) GA22-03945S
Institutional support: RVO:61388963 ; RVO:61388980
Keywords : reaction pathway * dication * heteroborane cluster
OECD category: Physical chemistry; Inorganic and nuclear chemistry (UACH-T)
Impact factor: 3.9, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D3RA03665K
Permanent Link: https://hdl.handle.net/11104/0344240File Download Size Commentary Version Access Boron-based.pdf 0 1.4 MB CC BY-NC licence Publisher’s postprint open-access Boron-based SI.pdf 0 947.8 KB CC BY-NC licence Publisher’s postprint open-access - 6.0572006 - ÚOCHB 2024 RIV US eng J - Journal Article
Keller, W. - Ballmann, J. - Sárosi, M. B. - Fanfrlík, Jindřich - Hnyk, Drahomír
The Telluraboranes closo-TeB5Cl5 and closo-TeB11Cl11 with Exceptionally Long Body Diagonals: Synthetic and Bonding Motifs for Innovative Octahedral and Icosahedral Geometries.
Angewandte Chemie - International Edition. Roč. 62, č. 24 (2023), č. článku e202219018. ISSN 1433-7851. E-ISSN 1521-3773
R&D Projects: GA ČR(CZ) GA19-17156S
Institutional support: RVO:61388963 ; RVO:61388980
Keywords : 4c-2e bonding * DFT calculations * polyhedra * solid-state chemistry * telluraboranes
OECD category: Inorganic and nuclear chemistry; Inorganic and nuclear chemistry (UACH-T)
Impact factor: 16.6, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/anie.202219018
Permanent Link: https://hdl.handle.net/11104/0342842 - 7.0571982 - ÚOCHB 2024 RIV US eng J - Journal Article
Farka, Dominik - Kříž, Kristian - Fanfrlík, Jindřich
Strategies for the Design of PEDOT Analogues Unraveled: the Use of Chalcogen Bonds and σ-Holes.
Journal of Physical Chemistry A. Roč. 127, č. 17 (2023), s. 3779-3787. ISSN 1089-5639. E-ISSN 1520-5215
Institutional support: RVO:61388963
Keywords : electrical conductivity * absorption * polymers
OECD category: Physical chemistry
Impact factor: 2.9, year: 2022
Method of publishing: Open access
https://doi.org/10.1021/acs.jpca.2c08965
Permanent Link: https://hdl.handle.net/11104/0342830 - 8.0571844 - ÚACH 2024 RIV CH eng J - Journal Article
McKee, M.L. - Vrána, J. - Holub, Josef - Fanfrlík, Jindřich - Hnyk, Drahomír
DFT Surface Infers Ten-Vertex Cationic Carboranes from the Corresponding Neutral closo Ten-Vertex Family: The Computed Background Confirming Their Experimental Availability.
Molecules. Roč. 28, č. 8 (2023), č. článku 3645. E-ISSN 1420-3049
R&D Projects: GA ČR(CZ) GA22-03945S
Institutional support: RVO:61388980 ; RVO:61388963
Keywords : carboranes * cations * DFT * N-heterocyclic carbenes * reaction pathways
OECD category: Inorganic and nuclear chemistry; Physical chemistry (UOCHB-X)
Impact factor: 4.6, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0342758File Download Size Commentary Version Access DFT.pdf 0 5.8 MB CC BY licence Publisher’s postprint open-access DFT SI.pdf 0 410.4 KB CC BY licence Publisher’s postprint open-access - 9.0567034 - ÚOCHB 2024 RIV GB eng J - Journal Article
Fanfrlík, Jindřich - Brynda, Jiří - Kugler, Michael - Lepšík, Martin - Pospíšilová, Klára - Holub, Josef - Hnyk, Drahomír - Nekvinda, Jan - Grüner, Bohumír - Řezáčová, Pavlína
B-H⋯π and C-H⋯π interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides.
Physical Chemistry Chemical Physics. Roč. 25, č. 3 (2023), s. 1728-1733. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT(CZ) EF16_019/0000729; GA MŠMT LX22NPO5102; GA ČR(CZ) GA21-14409S
Institutional support: RVO:61388963 ; RVO:61388980
Keywords : ⋯π * hydrogen bond * dispersion
OECD category: Physical chemistry; Inorganic and nuclear chemistry (UACH-T)
Impact factor: 3.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D2CP04673C
Permanent Link: https://hdl.handle.net/11104/0338302File Download Size Commentary Version Access 10.1039D2CP04673C.pdf 2 2 MB Publisher’s postprint open-access - 10.0563155 - ÚOCHB 2023 RIV US eng J - Journal Article
Keller, W. - Hofmann, M. - Sárosi, M. B. - Fanfrlík, Jindřich - Hnyk, Drahomír
Reactivity of Perhalogenated Octahedral Phospha- and Arsaboranes toward THF: A Joint Experimental/Computational Study.
Inorganic Chemistry. Roč. 61, č. 42 (2022), s. 16565-16572. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA ČR(CZ) GA19-17156S
Institutional support: RVO:61388963 ; RVO:61388980
Keywords : halogenated polyhedral phosphaboranes * crystal structure * chemical shifts
OECD category: Inorganic and nuclear chemistry; Inorganic and nuclear chemistry (UACH-T)
Impact factor: 4.6, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.inorgchem.2c00971
Permanent Link: https://hdl.handle.net/11104/0335191