Results 11 to 20 of about 12,307,698 (317)

Quantum Definition of Molecular Structure [PDF]

Journal of the American Chemical Society, 2023
Molecular structure, a key concept of chemistry, has remained elusive from the perspective of all-particle quantum mechanics despite many efforts. Viewing molecular structure as a manifestation of strong statistical correlation between nuclear positions, we propose a practical method based on Markov chain Monte Carlo sampling and unsupervised machine ...
Lucas Lang, Henrique M. Cezar, Ludwik Adamowicz, Thomas B. Pedersen   +3 more
openaire   +6 more sources

Functional Substituted Cu(Ii) Schiff Base Complexes, Syntheses, X-Ray And Theoretical Characterizations, And Investigations Of Their Polyphenol Oxidase- And Peroxidase-Like Activities [PDF]

, 2021
JOURNAL OF MOLECULAR STRUCTURESome Cu(II) Schiff base complexes were synthesized by a template reaction of salicylaldehyde and amino ethanol or aminoethoxyethanol with Cu(OAc)(2)center dot H2O in methanol solution as the model compounds for mimic ...
DELİBAŞ, NAGİHAN, TUNA, Murat, YILDIZ, Salih Zeki, Hokelek, Tuncer/, HÖKELEK, Tuncer, DENLİ, Zeynep, ARABACI, Gülnur, DELİBAŞ, Nagihan Caylak, Murat Tuna, Salih Zeki Yildiz, Tuncer Hökelek, Gulnur Arabaci, Zeynep Denli, Nagihan Çaylak Delibaş   +13 more
core   +1 more source

Mars, a molecule archive suite for reproducible analysis and reporting of single-molecule properties from bioimages

eLife, 2022
The rapid development of new imaging approaches is generating larger and more complex datasets, revealing the time evolution of individual cells and biomolecules. Single-molecule techniques, in particular, provide access to rare intermediates in complex,
Nadia M Huisjes, Thomas M Retzer, Matthias J Scherr, Rohit Agarwal, Lional Rajappa, Barbara Safaric, Anita Minnen, Karl E Duderstadt   +7 more
doaj   +1 more source

Synthesis and molecular modeling of metap2 of thiosemicarbazides, 1,2,4-triazoles, thioethers derived from (S)-naproxen as possible breast cancer agents

, 2022
New thiosemicarbazides (3, 5-6), 1,2,4-triazoles (14-15) and thioethers (22-68) from derived (S)-Naproxen were synthesized in this study. The structure of these compounds were elucidated by spectral (FT-IR, 1H NMR, 13C NMR) methods, besides elemental ...
A. I., Uba, Küçükgüzel, Güniz, S.K., Sevinç, O., Orun, Yılmaz, Ö., Yelekçi, K., S., Tiryaki, Telçi, D., P. M., Timer, O., Çuhadar   +9 more
core   +1 more source

Benchmarking tomographic acquisition schemes for high-resolution structural biology

Nature Communications, 2020
Here the authors systematically benchmark cryo-electron tomography acquisition schemes to optimize the attainable resolution for subtomogram averaging, and find that dose-symmetric acquisition with even angular sampling provides a better outcome than ...
Beata Turoňová, Wim J. H. Hagen, Martin Obr, Shyamal Mosalaganti, J. Wouter Beugelink, Christian E. Zimmerli, Hans-Georg Kräusslich, Martin Beck   +7 more
doaj   +1 more source

Divergent self-association properties of paralogous proteins TRIM2 and TRIM3 regulate their E3 ligase activity

Nature Communications, 2022
TRIM E3 ligases are key regulators of numerous cellular functions, yet their mechanism of action remains poorly understood. Here, the authors show that paralogous TRIM2 and TRIM3 adopt different self-association and activity profiles but interact in ...
Diego Esposito, Jane Dudley-Fraser, Acely Garza-Garcia, Katrin Rittinger   +3 more
doaj   +1 more source

Influence of the haloaryl moiety over the molecular packing in N-phenacylbenzimidazoles crystallizing in the same space group

, 2021
In this study, a family of N -phenacylbenzimidazoles 1–3 synthesized in high yields (90–93%) by the N - phenacylation reaction of NH -benzimidazole ( 4 ) under ultrasonic conditions was recrystallized from the mixture EtOH:AcOEt (1:1 V/V).
Vargas Oviedo, Diana, Macías, Mario A., Portilla, Jaime, Mario A. Macías, Diana Vargas-Oviedo, Jaime Portilla   +5 more
core   +1 more source

The antitumor activity of cannabidiol on lung cancer cell lines A549 and H1299: the role of apoptosis

Biotechnology & Biotechnological Equipment, 2021
In the recent years, the application of new antitumor drugs has focused on the replacement of conventional chemotherapeutics with compounds derived from natural products.
Jordana Todorova, Lazar I. Lazarov, Maria Petrova, Alexander Tzintzarov, Iva Ugrinova   +4 more
doaj   +1 more source

Molecular Structure, Spectroscopy and Photochemistry of Alprazolam

, 2022
In this article, a comprehensive study of the molecular structure, spectroscopy, and photochemistry of alprazolam (Xanax (R); 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine) is reported.
ILDIZ, GÜLCE ÖĞRÜÇ, Ramos, M. Luisa, Tabanez, Andreia M., Roque, Jose P. L., Justino, Licinia L. G., Fausto, Rui, Nunes, Antonio   +6 more
core   +1 more source

Structure of the human marker of self 5-transmembrane receptor CD47

Nature Communications, 2021
CD47 is a transmembrane receptor involved in the regulation of various signalling pathways and a promising target for immuno-oncology therapeutics. Here, the authors present the crystal structure of full-length human CD47 and provide insights into the ...
Gustavo Fenalti, Nicolas Villanueva, Mark Griffith, Barbra Pagarigan, Sirish Kaushik Lakkaraju, Richard Y.-C. Huang, Nadia Ladygina, Alok Sharma, David Mikolon, Mahan Abbasian, Jeffrey Johnson, Haralambos Hadjivassiliou, Dan Zhu, Philip P. Chamberlain, Ho Cho, Kandasamy Hariharan   +15 more
doaj   +1 more source