Search results
- 1.0583286 - ÚOCHB 2025 RIV NL eng J - Journal Article
Khaleel, E. F. - Sabt, A. - Korycka-Machala, M. - Badi, R. M. - Son, N. T. - Ha, N. X. - Hamissa, Mohamed Farouk - Elsawi, A. E. - Elkaeed, E. B. - Dziadek, B. - Eldehna, W. M. - Dziadek, J.
Identification of new anti-mycobacterial agents based on quinoline-isatin hybrids targeting enoyl acyl carrier protein reductase (InhA).
Bioorganic Chemistry. Roč. 144, March (2024), č. článku 107138. ISSN 0045-2068. E-ISSN 1090-2120
Institutional support: RVO:61388963
Keywords : biological activities * mycobacterium tuberculosis * InhA inhibitors * molecular docking * molecular dynamics Simulation
Impact factor: 5.1, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.bioorg.2024.107138
Permanent Link: https://hdl.handle.net/11104/0351289 - 2.0578820 - ÚOCHB 2024 RIV DE eng J - Journal Article
Sabt, A. - Abdelraof, M. - Hamissa, Mohamed Farouk - Noamaan, M. A.
Antibacterial Activity of Quinoline-Based Derivatives against Methicillin-Resistant Staphylococcus aureus and Pseudomonas aeruginosa: Design, Synthesis, DFT and Molecular Dynamic Simulations.
Chemistry & Biodiversity. Roč. 20, č. 11 (2023), č. článku e202300804. ISSN 1612-1872. E-ISSN 1612-1880
Institutional support: RVO:61388963
Keywords : quinoline derivatives * methicillin-resistant Staphylococcus aureus (MRSA) * Pseudomonas aeruginosa * molecular docking * DFT * molecular dynamics simulation (MD)
OECD category: Physical chemistry
Impact factor: 2.9, year: 2022
Method of publishing: Limited access
https://doi.org/10.1002/cbdv.202300804
Permanent Link: https://hdl.handle.net/11104/0347728 - 3.0577648 - ÚFCH JH 2024 CZ eng A - Abstract
Záliš, Stanislav - Melčák, M. - Šebesta, F. - Heyda, Jan - Vlček, Antonín
Electron Transfer Through Solvated Metallo-Labeled Protein Chains Containing Tryptophan Units. QM/MM Molecular Dynamics Simulations.
Modeling Interactions in Biomolecules IX. Prague: Charles University, 2023. s. 36-36.
[Modeling Interactions in Biomolecules /9./. 10.09.2023-14.09.2023, Průhonice]
R&D Projects: GA ČR(CZ) GA21-05180S
Research Infrastructure: IT4Innovations - 90070
Institutional support: RVO:61388955
Keywords : electron transfer * molecular dynamics simulation * quantum mechanics
OECD category: Physical chemistry
Permanent Link: https://hdl.handle.net/11104/0346776File Download Size Commentary Version Access 0577648.pdf 0 102.8 KB Publisher’s postprint require - 4.0574259 - ÚOCHB 2024 RIV NL eng J - Journal Article
Rozsa, Z. B. - Fábián, Balázs - Hantal, G. - Szöri, M. - Jedlovszky, P.
Effect of xenon, an apolar general anaesthetic on the properties of the DPPC bilayer.
Journal of Molecular Liquids. Roč. 386, September (2023), č. článku 122405. ISSN 0167-7322. E-ISSN 1873-3166
Institutional support: RVO:61388963
Keywords : general anesthesia * xenon * DPPC bilayer * molecular dynamics simulation * pressure reversal * critical surface area hypothesis
OECD category: Physical chemistry
Impact factor: 6, year: 2022
Method of publishing: Open access
https://doi.org/10.1016/j.molliq.2023.122405
Permanent Link: https://hdl.handle.net/11104/0344601 - 5.0572574 - ÚOCHB 2024 RIV US eng J - Journal Article
Yesylevskyy, Semen - Martinez-Seara, Hector - Jungwirth, Pavel
Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers.
Journal of Physical Chemistry B. Roč. 127, č. 20 (2023), s. 4523-4531. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR(CZ) GX19-26854X
Institutional support: RVO:61388963
Keywords : molecular dynamics simulation * membrane curvature * lipid bilayers
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1021/acs.jpcb.3c01962
Permanent Link: https://hdl.handle.net/11104/0343219 - 6.0570259 - ÚFE 2024 RIV NL eng J - Journal Article
Průša, Jiří - Cifra, Michal
Electro-detachment of kinesin motor domain from microtubule in silico.
Computational and Structural Biotechnology Journal. Roč. 21, FEB 2023 (2023), s. 1349-1361. ISSN 2001-0370. E-ISSN 2001-0370
R&D Projects: GA ČR(CZ) GX20-06873X
Grant - others:Ministerstvo školství, mládeže a tělovýchovy - GA MŠk(CZ) LM2018140
Institutional support: RVO:67985882
Keywords : Electric field * Proteins * Tubulin * Microtubules * Molecular dynamics simulation
OECD category: Biophysics
Impact factor: 6, year: 2022
Method of publishing: Limited access
Permanent Link: https://hdl.handle.net/11104/0345167File Download Size Commentary Version Access UFE 0570259.pdf 3 7 MB Other require Scientific data in ASEP :
Raw data for the paper Molecular dynamics simulation trajectories dataset of a kinesin on tubulin heterodimers in electric field A2103 - 7.0565062 - MBÚ 2023 RIV NL eng J - Journal Article
Jung, Addison - Řeha, David - Minofar, Babak - Stanovský, Petr - Pasichnyk, Mariia - Přibyl, M. - Bara, J. E. - Friess, K. - Fíla, V. - Izák, Pavel
Molecular simulation of poly(VDF-HFP) copolymer with imidazolium- based ionic liquid as an effective medium for biogas separation.
Journal of Molecular Liquids. Roč. 366, 15 November (2022), č. článku 120287. ISSN 0167-7322. E-ISSN 1873-3166
R&D Projects: GA MŠMT(CZ) LTAUSA19038
Institutional support: RVO:61388971 ; RVO:67985858
Keywords : Biogas * Molecular Dynamics simulation * Ionic liquids
OECD category: Physical chemistry; Chemical process engineering (UCHP-M)
Impact factor: 6, year: 2022
Method of publishing: Open access with time embargo
https://www.sciencedirect.com/science/article/pii/S0167732222018268?via%3Dihub
Permanent Link: https://hdl.handle.net/11104/0336609File Download Size Commentary Version Access 0565062.pdf 1 4.4 MB Author’s postprint require - 8.0562204 - BTÚ 2023 RIV GB eng J - Journal Article
Sur, Vishma Pratap - Šimoník, Ondřej - Novotná, Michaela - Mazumdar, Aninda - Liška, F. - Vimberg, Vladimír - Komrsková, Kateřina
Dynamic study of small toxic hydrophobic proteins PepA1 and PepG1 of Staphylococcus aureus.
International Journal of Biological Macromolecules. Roč. 219, OCT 31 2022 (2022), s. 1360-1371. ISSN 0141-8130. E-ISSN 1879-0003
R&D Projects: GA MZd(CZ) NU20-03-00309; GA MŠMT(CZ) ED1.1.00/02.0109
Institutional support: RVO:86652036 ; RVO:61388971
Keywords : Toxinantitoxin system * Staphylococcus aureus * PepA1 * PepG1 * Molecular dynamics simulation * Cloning
OECD category: Polymer science
Impact factor: 8.2, year: 2022
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0141813022016245?via%3Dihub
Permanent Link: https://hdl.handle.net/11104/0335090 - 9.0561862 - MBÚ 2023 RIV CH eng J - Journal Article
Alvarez-Galvan, Y. - Minofar, Babak - Futera, Z. - Francoeur, M. - Jean-Marius, C. - Brehm, N. - Yacou, C. - Jauregui-Haza, U. J. - Gaspard, S.
Adsorption of Hexavalent Chromium Using Activated Carbon Produced from Sargassum ssp.: Comparison between Lab Experiments and Molecular Dynamics Simulations.
Molecules. Roč. 27, č. 18 (2022), č. článku 6040. E-ISSN 1420-3049
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388971
Keywords : activated carbon * sargassum * biomass valorization * adsorption * hexavalent chromium * molecular dynamics simulation
OECD category: Biophysics
Impact factor: 4.6, year: 2022
Method of publishing: Open access
https://www.mdpi.com/1420-3049/27/18/6040
Permanent Link: https://hdl.handle.net/11104/0334399 - 10.0555842 - ÚFP 2022 RIV NL eng J - Journal Article
Xu, Shaofeng - Lukeš, Petr
Gas-liquid interface influencing electronic structure of phenol based on molecular dynamics simulations and theoretical X-ray absorption spectroscopy.
Journal of Molecular Liquids. Roč. 341, November (2021), č. článku 117378. ISSN 0167-7322. E-ISSN 1873-3166
R&D Projects: GA ČR(CZ) GA19-25026S
Institutional support: RVO:61389021
Keywords : dft * Gas-liquid interface * Molecular dynamics simulation * Phenol * xas
OECD category: Physical chemistry
Impact factor: 6.633, year: 2021
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0167732221021024?via%3Dihub
Permanent Link: http://hdl.handle.net/11104/0330302