Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Kamil, Wojtkowiak"'
Publikováno v:
ACS Omega, Vol 9, Iss 14, Pp 16775-16791 (2024)
Externí odkaz:
https://doaj.org/article/236f96e8219049d78dd53d49228c1bfb
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
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
Publikováno v:
Sustainability; Volume 14; Issue 19; Pages: 12529
Although polychlorinated biphenyls (PCBs) have been long banned from use, both they and dioxins are still considered persistent organic pollutants. The reason is twofold: their relative inertness (especially to oxidation) and their ability to accumul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34eb5261506cf0159c66410df2b878e3
Autor:
Małgorzata, Strzelecka, Teresa, Glomb, Małgorzata, Drąg-Zalesińska, Julita, Kulbacka, Anna, Szewczyk, Jolanta, Saczko, Paulina, Kasperkiewicz-Wasilewska, Nina, Rembiałkowska, Kamil, Wojtkowiak, Aneta, Jezierska, Piotr, Świątek
Publikováno v:
International journal of molecular sciences. 23(19)
Cancer is one of the greatest challenges in modern medicine today. Difficult and long-term treatment, the many side effects of the drugs used and the growing resistance to treatment of neoplastic cells necessitate new approaches to therapy. A very pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::76c074a1545eda70fa89f501e9b711c7
https://pubmed.ncbi.nlm.nih.gov/36232475
https://pubmed.ncbi.nlm.nih.gov/36232475
Publikováno v:
International Journal of Molecular Sciences; Volume 24; Issue 9; Pages: 7881
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://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6df50f43a3503da2eaa62b39eead3ba
https://doi.org/10.3390/ijms24097881
https://doi.org/10.3390/ijms24097881
Autor:
Piotr Świątek, Teresa Glomb, Agnieszka Dobosz, Tomasz Gębarowski, Kamil Wojtkowiak, Aneta Jezierska, Jarosław J. Panek, Małgorzata Świątek, Małgorzata Strzelecka
Publikováno v:
International Journal of Molecular Sciences; Volume 23; Issue 1; Pages: 549
International Journal of Molecular Sciences, Vol 23, Iss 549, p 549 (2022)
International Journal of Molecular Sciences
International Journal of Molecular Sciences, Vol 23, Iss 549, p 549 (2022)
International Journal of Molecular Sciences
To date, chronic inflammation is involved in most main human pathologies such as cancer, and autoimmune, cardiovascular or neurodegenerative disorders. Studies suggest that different prostanoids, especially prostaglandin E2, and their own synthase (c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::787f9ad74ff49494100ab8b8e2424831
Publikováno v:
International Journal of Molecular Sciences
Fusobacterium nucleatum is one of the most notorious species involved in colorectal cancer. It was reported that numerous outer membrane proteins (OMP) are actively involved in carcinogenesis. In this paper, the structure and stability of certain com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::9488a5fe935f630258fae01f9d96f0bf
https://pubmed.ncbi.nlm.nih.gov/34830424
https://pubmed.ncbi.nlm.nih.gov/34830424