Zobrazeno 1 - 10
of 3 334
pro vyhledávání: '"Metadynamics"'
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 23, Iss , Pp 688-699 (2024)
The self-assembly of Aβ peptides into toxic oligomers and fibrils is the primary cause of Alzheimer's disease. Moreover, the conformational transition from helix to sheet is considered a crucial step in the aggregation of Aβ peptides. However, the
Externí odkaz:
https://doaj.org/article/163960479b0a424092b958f55da83817
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 25, Iss , Pp 61-74 (2024)
Antimicrobial peptides (AMPs) are increasingly recognized as potent therapeutic agents, with their selective affinity for pathological membranes, low toxicity profile, and minimal resistance development making them particularly attractive in the phar
Externí odkaz:
https://doaj.org/article/4d8314e7c486442993ae762b11d21268
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 23, Iss , Pp 1117-1128 (2024)
Cyclodextrins (CDs) are cyclic carbohydrate polymers that hold significant promise for drug delivery and industrial applications. Their effectiveness depends on their ability to encapsulate target molecules with strong affinity and specificity, but q
Externí odkaz:
https://doaj.org/article/67b46e0cd943454484abc846525fd0dd
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-16 (2024)
Abstract The exclusion mechanism of food contaminants such as bisphenol A (BPA), Flavonoids (FLA), and Goitrin (GOI) onto the novel gallium–metal organic framework (MOF) and functionalized MOF with oxalamide group (MOF-OX) is evaluated by utilizing
Externí odkaz:
https://doaj.org/article/834698a80df149858e4da2174389dc9f
Autor:
Pradipta Kumar Das, Biman Jana
Publikováno v:
Chemical Physics Impact, Vol 9, Iss , Pp 100702- (2024)
Dynein, a motor protein, harnesses chemical energy from ATP hydrolysis to generate mechanical output as it travels along microtubular tracks. Essential to this process is the microtubule-binding domain (MTBD), which facilitates the interaction with a
Externí odkaz:
https://doaj.org/article/db7476444e834fabba32a42714363cef
Autor:
Vaia-Argyro Bakalakou, Barbara Mavroidi, Amalia D. Kalampaliki, Béatrice Josselin, Stéphane Bach, Alexios-Leandros Skaltsounis, Panagiotis Marakos, Nicole Pouli, Maria Pelecanou, Vassilios Myrianthopoulos, Sandrine Ruchaud, Ioannis K. Kostakis
Publikováno v:
European Journal of Medicinal Chemistry Reports, Vol 12, Iss , Pp 100193- (2024)
In the current study, we designed, synthesized, and characterized a series of substituted pyrazolo[4,3-c]pyrazoles. These novel compounds were evaluated in vitro for their inhibitory activity over a panel of protein kinases to determine their potenti
Externí odkaz:
https://doaj.org/article/eb0021815ee9431cabe5edd011eff369
Autor:
Olivier Beyens, Hans De Winter
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-11 (2024)
Abstract Cosolvent molecular dynamics (MD) simulations are molecular dynamics simulations used to identify preferable locations of small organic fragments on a protein target. Most cosolvent molecular dynamics workflows make use of only water-soluble
Externí odkaz:
https://doaj.org/article/7cdf005b3f8f4c859640cf37f7efde90
Autor:
Haiyi Chen, Yuxin Zhou, Xinyue Wang, Xin Chai, Zhe Wang, Ercheng Wang, Lei Xu, Tingjun Hou, Dan Li, Mojie Duan
Publikováno v:
Advanced Science, Vol 11, Iss 19, Pp n/a-n/a (2024)
Abstract Androgen receptor (AR) antagonists are widely used for the treatment of prostate cancer (PCa), but their therapeutic efficacy is usually compromised by the rapid emergence of drug resistance. However, the lack of the detailed interaction bet
Externí odkaz:
https://doaj.org/article/ee1187b4c35b4b3a982029d0762d8dd0
Autor:
Robert E. Coffman, Tamara C. Bidone
Publikováno v:
International Journal of Molecular Sciences, Vol 25, Iss 12, p 6580 (2024)
Integrin αIIbβ3 mediates platelet aggregation by binding the Arginyl-Glycyl-Aspartic acid (RGD) sequence of fibrinogen. RGD binding occurs at a site topographically proximal to the αIIb and β3 subunits, promoting the conformational activation of
Externí odkaz:
https://doaj.org/article/9f3a8dee795d4447858a860162f7ec48
Autor:
Z. Faidon Brotzakis
Publikováno v:
FEBS Open Bio, Vol 13, Iss 7, Pp 1193-1203 (2023)
Metadynamics electron microscopy metaInference (MEMMI) is an integrative structural biology method that enables a rapid and accurate characterization of protein structural dynamics at the atomic level and the error in the cryo‐EM experimental data,
Externí odkaz:
https://doaj.org/article/6978b0ecb1c24caea3dad53c067e81e5