Zobrazeno 1 - 10
of 141
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
Publikováno v:
International Journal of Molecular Sciences, Vol 24, Iss 9, p 7881 (2023)
The set of TX3-TrX2 (T = C, Si, Ge; Tr = B, Al, Ga; X = F, Cl, Br) molecules offers a rather unique opportunity to study both σ-hole and π-hole dimerization on the tetrel and triel ends, respectively. According to the molecular electrostatic potent
Externí odkaz:
https://doaj.org/article/1001a7a30a6249baa2b921748b41aaea
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:
International Journal of Molecular Sciences, Vol 24, Iss 6, p 5248 (2023)
This study covers the analysis of isomeric forms of nitrophthalic acids with pyridine. This work dwells on the complementary experimental (X-ray, IR and Raman) and theoretical (Car-Parrinello Molecular Dynamics (CPMD) and Density Functional Theory (D
Externí odkaz:
https://doaj.org/article/b88e55561e74440bab4dcd859660a768
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
Publikováno v:
International Journal of Molecular Sciences, Vol 24, Iss 2, p 1542 (2023)
The nature of intra- and intermolecular non-covalent interactions was studied in four naphthalene derivatives commonly referred to as “proton sponges”. Special attention was paid to an intramolecular hydrogen bond present in the protonated form o
Externí odkaz:
https://doaj.org/article/56b07a4d38c04b7c8c9df7d9a0e866b3
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:
International Journal of Molecular Sciences, Vol 23, Iss 22, p 13701 (2022)
It is postulated that the overexpression of Carbonic Anhydrase isozyme IX in some cancers contributes to the acidification of the extracellular matrix. It was proved that this promotes the growth and metastasis of the tumor. These observations have m
Externí odkaz:
https://doaj.org/article/bfedbbed155041bd847f9bf5886dc71e
Comprehensive Empirical Model of Substitution—Influence on Hydrogen Bonding in Aromatic Schiff Bases
Publikováno v:
International Journal of Molecular Sciences, Vol 23, Iss 20, p 12439 (2022)
In this work, over 500 structures of tri-ring aromatic Schiff bases with different substitution patterns were investigated to develop a unified description of the substituent effect on the intramolecular hydrogen bridge. Both proximal and distal effe
Externí odkaz:
https://doaj.org/article/db2ee16079074b689f4476b4807fde7b