Zobrazeno 1 - 10
of 129
pro vyhledávání: '"Aneta, Jezierska"'
Publikováno v:
ACS Omega, Vol 9, Iss 14, Pp 16775-16791 (2024)
Externí odkaz:
https://doaj.org/article/236f96e8219049d78dd53d49228c1bfb
Autor:
Kinga Jóźwiak, Aneta Jezierska, Jarosław J. Panek, Andrzej Kochel, Barbara Łydżba-Kopczyńska, Aleksander Filarowski
Publikováno v:
Molecules, Vol 29, Iss 15, p 3565 (2024)
This work presents the studies of a very strong hydrogen bond (VSHB) in biologically active phthalic acids. Research on VSHB comes topical due to its participation in many biological processes. The studies cover the modelling of intermolecular intera
Externí odkaz:
https://doaj.org/article/3d206dc08b834386be2d8580eb2a2fb2
Role of Non-Covalent Interactions in Carbonic Anhydrase I—Topiramate Complex Based on QM/MM Approach
Autor:
Kamil Wojtkowiak, Aneta Jezierska
Publikováno v:
Pharmaceuticals, Vol 16, Iss 4, p 479 (2023)
Carbonic anhydrase (CA) I with a Topiramate (TPM) complex was investigated on the basis of a Quantum Mechanics/Molecular Mechanics (QM/MM) approach. The QM part was treated using Density Functional Theory (DFT) while the MM was simulated using Amberf
Externí odkaz:
https://doaj.org/article/8b7709dd39b04ec7b27ff366536e042b
Publikováno v:
Symmetry, Vol 15, Iss 2, p 424 (2023)
This study focuses on selected members of the general salen-analogues family possessing two O-H⋯N hydrogen bonds, namely three isomers of N,N’-bis(salicylidene)-X-phenylenediamine, denoted as ortho, meta and para. Two of the isomers are not plana
Externí odkaz:
https://doaj.org/article/5108128c79104cbd89b2328c41ae955e
Autor:
Kamil Wojtkowiak, Aneta Jezierska
Publikováno v:
Molecules, Vol 27, Iss 24, p 8847 (2022)
The hydrogen bonds properties of 2,6-difluorobenzamide, 5-hydroxyquinoline and 4-hydroxybenzoic acid were investigated by Car–Parrinello and path integral molecular dynamics (CPMD and PIMD), respectively. The computations were carried out in vacuo
Externí odkaz:
https://doaj.org/article/6b9853cf57884e69862819333be4fe3d
Publikováno v:
Molecules, Vol 27, Iss 7, p 2299 (2022)
The intra- and intermolecular interactions of selected quinolone carboxylic acid derivatives were studied in monomers, dimers and crystals. The investigated compounds are well-recognized as medicines or as bases for further studies in drug design. We
Externí odkaz:
https://doaj.org/article/a24468a9a2dd4feeb067661808e5205a
Publikováno v:
Symmetry, Vol 14, Iss 4, p 691 (2022)
Contemporary techniques of molecular modeling allow for rational design of several specific classes of artificial proteins. Transmembrane channels are among these classes. A recent successful synthesis of self-assembling, highly symmetrical 12- or 16
Externí odkaz:
https://doaj.org/article/c873d77f0909477bae67f0a0e6a8450e
Autor:
Michał Pocheć, Katarzyna M. Krupka, Jarosław J. Panek, Kazimierz Orzechowski, Aneta Jezierska
Publikováno v:
Molecules, Vol 27, Iss 4, p 1225 (2022)
n-Octanol is the object of experimental and theoretical study of spectroscopic signatures and intermolecular interactions. The FTIR measurements were carried out at 293 K for n-octanol and its deuterated form. Special attention was paid to the vibrat
Externí odkaz:
https://doaj.org/article/a2a215791b6a42e5ada73a76189139b7
Publikováno v:
Molecules, Vol 27, Iss 3, p 792 (2022)
Intra- and intermolecular interactions have been explored in selected N-oxide derivatives: 2-(N,N-dimethylamino-N-oxymethyl)-4,6-dimethylphenyl (1) and 5,5’-dibromo-3-diethylaminomethyl-2,2’-biphenol N-oxide (2). Both compounds possess intramolec
Externí odkaz:
https://doaj.org/article/e959b68f340d467a830cb37da78812b4
Publikováno v:
Molecules, Vol 26, Iss 18, p 5642 (2021)
Our long-term investigations have been devoted the characterization of intramolecular hydrogen bonds in cyclic compounds. Our previous work covers naphthazarin, the parent compound of two systems discussed in the current work: 2,3-dimethylnaphthazari
Externí odkaz:
https://doaj.org/article/5bb86bb80be0427f8fcef1f53af50ba3