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 - 2.0565062 - 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 - 3.0560515 - 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 - 4.0560212 - ÚFCH JH 2023 RIV GB eng J - Journal Article
Sebechlebská, Táňa - Kolivoška, Viliam - Šebera, Jakub - Fukal, J. - Řeha, David - Buděšínský, M. - Rosenberg, I. - Bednárová, L. - Gasior, Jindřich - Mészáros, G. - Hromadová, Magdaléna - Sychrovský, V.
Additive transport in DNA molecular circuits.
Journal of Materials Chemistry C. Roč. 10, č. 33 (2022), s. 12022-12031. ISSN 2050-7526. E-ISSN 2050-7534
Institutional support: RVO:61388955 ; RVO:61388971
Keywords : PHOTOINDUCED ELECTRON-TRANSFER * CHARGE-TRANSPORT * HOLE TRANSFER
OECD category: Physical chemistry
Impact factor: 6.4, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0333223File Download Size Commentary Version Access 0560212.pdf 1 2.6 MB Publisher’s postprint open-access - 5.0556631 - 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 - 6.0556384 - 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 - 7.0553493 - 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 - 8.0553491 - MBÚ 2023 RIV CH eng J - Journal Article
Fadaei, Fatemeh - Seifert, M. - Raymond, J. - Řeha, David - Kulik, Natalia - Minofar, Babak - Heitz, M.
Interactions between a dsDNA Oligonucleotide and Imidazolium Chloride Ionic Liquids: Effect of Alkyl Chain Length, Part I.
Molecules. Roč. 27, č. 1 (2022), č. článku 116. E-ISSN 1420-3049
R&D Projects: GA ČR(CZ) GA21-15936S
Institutional support: RVO:61388971
Keywords : molecular-dynamics * binding characteristics * initial configurations * dna * dapi * fluorescence * stability * 4'-6-diamidino-2-phenylindole * simulation * mechanism * dapi * DNA duplex * DNA oligonucleotide * imidazolium ionic liquids * fluorescence * fluorescence lifetime * molecular dynamics * radial distribution function
OECD category: Microbiology
Impact factor: 4.6, year: 2022
Method of publishing: Open access
https://www.mdpi.com/1420-3049/27/1/116
Permanent Link: http://hdl.handle.net/11104/0330410 - 9.0550060 - MBÚ 2022 RIV NL eng J - Journal Article
Aryafard, Meysam - Minofar, Babak - Cséfalvay, Eva - Malinová, L. - Řeha, David
Novel room temperature ionic liquids and low melting mixtures based on imidazolium: Cheap ionic solvents for chemical and biological applications.
Journal of Molecular Liquids. Roč. 344, DEC 15 2021 (2021), č. článku 117877. ISSN 0167-7322. E-ISSN 1873-3166
Research Infrastructure: CIISB II - 90127
Institutional support: RVO:61388971
Keywords : Protic ionic liquids * Designer solvents * New ionic solvents based on imidazolium * Green solvents * Non-aqueous solvents for carbohydrates * deep eutectic solvents * low melting mixtures
OECD category: Biophysics
Impact factor: 6.633, year: 2021
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0167732221026027
Permanent Link: http://hdl.handle.net/11104/0325911 - 10.0541552 - MBÚ 2022 RIV GB eng J - Journal Article
Borthakur, P. - Aryafard, Meysam - Zara, Zeenat - Řeha, David - Minofar, Babak - Das, M. R. - Vithanage, M.
Computational and experimental assessment of pH and specific ions on the solute solvent interactions of clay-biochar composites towards tetracycline adsorption: Implications on wastewater treatment.
Journal of Environmental Management. Roč. 283, APR 1 (2021), č. článku 111989. ISSN 0301-4797. E-ISSN 1095-8630
Research Infrastructure: CERIT-SC - 90085; CESNET II - 90042
Institutional support: RVO:61388971
Keywords : Adsorption * Biochar * Computational chemistry * Pharmaceutical and personal care products * Zeta potential
OECD category: Physical chemistry
Impact factor: 8.910, year: 2021
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0301479721000517
Permanent Link: http://hdl.handle.net/11104/0319097