Search results
- 1.0571664 - MBÚ 2024 RIV US eng J - Journal Article
Shope, B. - Magers, D. B. - Pelczer, I. - Řeha, David - Minofar, Babak - Carey, Jannette
NMR and computational studies of ammonium ion binding to dibenzo-18-crown-6.
Structural Chemistry. Roč. 34, č. 2 (2023), s. 713-722. ISSN 1040-0400. E-ISSN 1572-9001
Institutional support: RVO:61388971
Keywords : Host-guest systems * Ligand-binding affinity * Forward and reverse titration * Molar ratio of binding * Stoichiometric titration * Conformational transitions * Synergy of experiment and computation
OECD category: Microbiology
Impact factor: 1.7, year: 2022
Method of publishing: Limited access
https://link.springer.com/article/10.1007/s11224-022-02017-8
Permanent Link: https://hdl.handle.net/11104/0343186 - 2.0565456 - MBÚ 2023 RIV NL eng J - Journal Article
Dušeková, E. - Garajová, K. - Yavaşer, R. - Tomková, M. - Sedláková, D. - Dzurillová, V. - Kulik, N. - Fadaei, Fatemeh - Shaposhnikova, Anastasiia - Minofar, Babak - Sedlák, E.
Modulation of global stability, ligand binding and catalytic properties of trypsin by anions.
Biophysical Chemistry. Roč. 288, September 2022 (2022), č. článku 106856. ISSN 0301-4622. E-ISSN 1873-4200
R&D Projects: GA ČR(CZ) GA21-15936S
Institutional support: RVO:61388971
Keywords : Enzyme activity * Enzyme dynamics * Hofmeister effect * Macromolecular rate theory * Serine protease
OECD category: Biophysics
Impact factor: 3.8, year: 2022
Method of publishing: Open access
https://www.sciencedirect.com/science/article/pii/S0301462222000989?via%3Dihub
Permanent Link: https://hdl.handle.net/11104/0336990 - 3.0565062 - 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 - 4.0565057 - MBÚ 2023 RIV GB eng J - Journal Article
Isci, R. - Baysak, E. - Kesan, G. - Minofar, Babak - Eroglu, M.S. - Duygulu, O. - Gorkem, S. F. - Ozturk, T.
Non-covalent modification of single wall carbon nanotubes (SWCNTs) by thienothiophene derivatives.
Nanoscale. Roč. 14, č. 44 (2022), s. 16602-16610. ISSN 2040-3364. E-ISSN 2040-3372
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388971
Keywords : donor-pi-acceptor * molecular-dynamics * polymer nanocomposites * initial configurations * optical-properties * functionalization * graphene * optimization * copolymers * complexes
OECD category: Microbiology
Impact factor: 6.7, year: 2022
Method of publishing: Limited access
https://pubs.rsc.org/en/content/articlelanding/2022/NR/D2NR04582F
Permanent Link: https://hdl.handle.net/11104/0340475 - 5.0565056 - MBÚ 2023 RIV NL eng J - Journal Article
Eremenko, Z. E. - Pashynska, V. A. - Kuznetsova, K. S. - Shaposhnikova, Anastasiia - Minofar, Babak
Combined microwave dielectrometry and molecular dynamic study of aqueous solutions of human serum albumin with additives.
Journal of Molecular Liquids. Roč. 364, October 15 (2022), č. článku 119981. ISSN 0167-7322. E-ISSN 1873-3166
R&D Projects: GA ČR(CZ) GA21-15936S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388971
Keywords : Complex permittivity * Microwave dielectrometry * Aqueous solutions * Human serum Albumin * Molecular dynamics
OECD category: Biophysics
Impact factor: 6, year: 2022
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0167732222015197?via%3Dihub
Permanent Link: https://hdl.handle.net/11104/0336606 - 6.0561862 - 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 - 7.0560515 - MBÚ 2023 RIV DE eng J - Journal Article
Galvez-Rodriguez, A. - Ferino-Perez, A. - Rodriguez-Riera, Z. - Guerra, I.R. - Řeha, David - Minofar, Babak - Jauregui-Haza, U. J.
Explaining the interaction of mangiferin with MMP-9 and NF- k beta: a computational study.
Journal of Molecular Modeling. Roč. 28, č. 9 (2022), č. článku 266. ISSN 1610-2940. E-ISSN 0948-5023
Institutional support: RVO:61388971
Keywords : Anti-cancer activity * Mangiferin * Natural bond analysis * Molecular docking * qm * mm
OECD category: Microbiology
Impact factor: 2.2, year: 2022
Method of publishing: Limited access
https://link.springer.com/article/10.1007/s00894-022-05260-2
Permanent Link: https://hdl.handle.net/11104/0333473 - 8.0556631 - MBÚ 2023 RIV CH eng J - Journal Article
Kari, N. - Zannotti, M. - Giovannetti, R. - Řeha, David - Minofar, Babak - Abliz, S. - Yimit, A.
Metallic Effects on p-Hydroxyphenyl Porphyrin Thin-Film-Based Planar Optical Waveguide Gas Sensor: Experimental and Computational Studies.
Nanomaterials. Roč. 12, č. 6 (2022), č. článku 944. E-ISSN 2079-4991
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388971
Keywords : molecular-dynamics * initial configurations * optoelectronic nose * identification * transition * package * gromacs * arrays * planar optical waveguide * nitrogen dioxide gas sensor * porphyrin complex * molecular dynamic simulations * quantum mechanical calculation
OECD category: Biophysics
Impact factor: 5.3, year: 2022
Method of publishing: Open access
https://www.mdpi.com/2079-4991/12/6/944
Permanent Link: http://hdl.handle.net/11104/0331294 - 9.0556384 - MBÚ 2023 RIV NL eng J - Journal Article
Fadaei, Fatemeh - Tortora, M. - Gessini, A. - Masciovecchio, C. - Catalini, S. - Vigna, J. - Mancini, I. - Mele, A. - Vacek, J. - Řeha, David - Minofar, Babak - Rossi, B.
Structural specificity of groove binding mechanism between imidazolium-based ionic liquids and DNA revealed by synchrotron-UV Resonance Raman spectroscopy and molecular dynamics simulations.
Journal of Molecular Liquids. Roč. 347, FEB 1 2022 (2022), č. článku 118350. ISSN 0167-7322. E-ISSN 1873-3166
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388971
Keywords : nucleic-acids * minor-groove * initial configurations * temperature-dependence * melting transitions * stability * systems * thermodynamics * localization * solvents * Synchrotron UV Resonance Raman * Molecular dynamics * Ionic liquids * Nucleic acids * Solvation
OECD category: Microbiology
Impact factor: 6, year: 2022
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0167732221030750?via%3Dihub
Permanent Link: http://hdl.handle.net/11104/0331345 - 10.0553493 - MBÚ 2023 RIV CH eng J - Journal Article
Zara, Zeenat - Mishra, Deepti - Pandey, Saurabh Kumar - Cséfalvay, Eva - Fadaei, Fatemeh - Minofar, Babak - Řeha, David
Surface Interaction of Ionic Liquids: Stabilization of Polyethylene Terephthalate-Degrading Enzymes in Solution.
Molecules. Roč. 27, č. 1 (2022), č. článku 119. E-ISSN 1420-3049
R&D Projects: GA ČR(CZ) GA21-15936S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388971
Keywords : molecular-dynamics * gromacs * poly(ethylene-terephthalate) * molecular dynamics (MD) simulations * PETase * bhet * pet * ionic liquids (ILs)
OECD category: Biochemistry and molecular biology
Impact factor: 4.6, year: 2022
Method of publishing: Open access
https://www.mdpi.com/1420-3049/27/1/119
Permanent Link: http://hdl.handle.net/11104/0331469