Zobrazeno 1 - 10
of 15 743
pro vyhledávání: '"molecular mechanics"'
Autor:
Maria Patricia Sanchez Gutierrez, Eduardo Gonzalez Jimenez, Alexandra Deriabina, Juan Carlos Sanchez Perez, Valeri Poltev
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-13 (2024)
Abstract Reliable description of stacking interaction of aromatic molecules is important for the understanding structure, stability, and functions of biopolymers. The caffeine molecule is an ideal object for this study as the stacking interactions ar
Externí odkaz:
https://doaj.org/article/617a9190425249d1bb36ba256850bf0f
Autor:
Albert Gabriel Turpo-Peqqueña, Emily Katherine Leiva-Flores, Sebastián Luna-Prado, Badhin Gómez
Publikováno v:
Current Issues in Molecular Biology, Vol 46, Iss 9, Pp 9415-9429 (2024)
In the current study, we have investigated the secondary metabolites present in ethnomedical plants used for medicinal purposes—Astilbe chinensis (EK1), Scutellaria barbata D. Don (EK2), Uncaria rhynchophylla (EK3), Fallugia paradoxa (EK4), and Cur
Externí odkaz:
https://doaj.org/article/ebf5c2c9d5624a65afcdc8dfe189b625
Autor:
Qiu, Yudong1 (AUTHOR), Smith, Daniel G. A.2 (AUTHOR), Stern, Chaya D.3 (AUTHOR), Feng, Mudong4 (AUTHOR), Jang, Hyesu1 (AUTHOR), Wang, Lee-Ping1 (AUTHOR) leeping@ucdavis.edu
Publikováno v:
Journal of Chemical Physics. 6/28/2020, Vol. 152 Issue 24, p1-13. 13p. 1 Diagram, 1 Chart, 6 Graphs.
Publikováno v:
Advanced Materials Interfaces, Vol 11, Iss 30, Pp n/a-n/a (2024)
Abstract The cysteine and alkanethiol adsorption on Au(111) surfaces is investigated using density functional theory (DFT) and classic molecular dynamics (MD). Understanding the S–Au interaction across different scales poses major challenges. DFT p
Externí odkaz:
https://doaj.org/article/7adddc79cd9644d9b52955a558b2049a
Autor:
Yewen Chen, Jing Zhang, Jiayu Lu, Huifang Shi, Pengfei Lan, Wei Wang, Guangcai Ma, Xiaoxuan Wei, Xueyu Wang, Haiying Yu
Publikováno v:
Ecotoxicology and Environmental Safety, Vol 284, Iss , Pp 116865- (2024)
Tebuconazole (TEB), a prominent chiral triazole fungicide, has been extensively utilized for plant pathogen control globally. Despite experimental evidence of TEB metabolism in mammals, the enantioselectivity in the biotransformation of R- and S-TEB
Externí odkaz:
https://doaj.org/article/1b09fa0d3e0f44d3a270a74e578196eb
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-29 (2024)
Abstract In this paper, the quantum effects of fine scaling on the buckling behavior of carbon nanotubes (CNTs) under axial loading are investigated. Molecular mechanics and quantum mechanics are respectively utilized to study the buckling behavior a
Externí odkaz:
https://doaj.org/article/472fd9f832f14b1e9b0959377c947171
Autor:
Limb, Michael A. L.1, Suardíaz, Reynier1, Grant, Ian M.2, Mulholland, Adrian J.1 adrian.mulholland@bristol.ac.uk
Publikováno v:
Chemistry - A European Journal. 1/14/2019, Vol. 25 Issue 3, p764-768. 5p.
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Publikováno v:
Frontiers in Chemistry, Vol 12 (2024)
Introduction: In clinical practice, phosphodiesterase 5 (PDE5) inhibitors are commonly used to treat erectile dysfunction and pulmonary arterial hypertension. However, due to the high structural similarity between PDE5 and Phosphodiesterase 6 (PDE6),
Externí odkaz:
https://doaj.org/article/8a7c4f8b72fa40868a68c25638e19ed3
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100509- (2024)
In spite of the availability of inhibitors targeting the Cyclooxygenase-2 (COX-2) enzyme, there persists a need for current medications, not solely within the realm of non-steroidal anti-inflammatory drugs (NSAIDs) but also in diverse therapeutic dom
Externí odkaz:
https://doaj.org/article/edf63b1763104ecca313746ada383b0c