Wu, Tingting Cheng, Hu Sima, Lijie Wang, Zhongyuan Ouyang, Weiwei Wang, Jianta Hou, Yunlei Zhao, Dongsheng Liao, Weike Hu, Chujiao
...
Published in
Journal of enzyme inhibition and medicinal chemistry
The PD-1/PD-L1 pathway is considered as one of the most promising immune checkpoints in tumour immunotherapy. However, researchers are faced with the inherent limitations of antibodies, driving them to pursue PD-L1 small molecule inhibitors. Virtual screening followed by experimental validation is a proven approach to discover active compounds. In ...
Zhou, Lijun Min, Xiyao Fu, Anzhi Chen, Jihui Chen, Sixiang Xia, Yingyi Zhao, Chen Wang, Dongyang
Published in
e-Polymers
The 10 kV switchgear is widely utilized in power systems due to its convenience and reliability. However, in high-humidity environments, switchgear is susceptible to condensation, which can severely damage its internal insulation components. To address this issue, this study modifies epoxy resin (EP) by incorporating nano-MgO to improve its hydroph...
qiannan, yu chenglong, li peng, boyang tang, huimin yang, tao yang, yu zhang, kun chen, zhijing
Research progress of carbon dioxide applied for methane exploitation from hydrates is summarized, with a focus on advances in molecular dynamics simulations and their application in understanding the mechanism of carbon dioxide replacement for hydrate exploitation. The potential of carbon dioxide in enhancing energy recovery efficiency and promotin...
yasir, muhammad park, jinyoung han, eun-taek han, jin-hee park, won sun choe, jongseon chun, wanjoo
NF-κB-inducing kinase (NIK) plays a pivotal role in regulating both the canonical and non-canonical NF-κB signaling pathways, driving the expression of proteins involved in inflammation, immune responses, and cell survival. Overactivation of NIK is linked to various pathological conditions, including chronic inflammation, autoimmune diseases, metab...
zhang, ruijun qiqi, he hongbo, yu junhua, li yuexin, hu qian, jianhua
Ethylene/1-octene copolymers exhibit enhanced flexibility and impact resistance compared to polyethylene, which makes them well suited for applications in advanced plastics and elastomers. United-atom molecular dynamics (MD) simulations were conducted to explore the mechanical behavior and deformation mechanisms of ethylene/1-octene copolymers unde...
wang, xiaobo kuang, guowen tian, hongmei shao, zhibin dong, ning lin, tao huang, li
Carbon nanorings (CNRs) serve as an ideal quantum system for novel electronic and magnetic properties. Although extensive theoretical studies utilizing molecular dynamics (MD) simulations have investigated the formation and structural characteristics of CNRs, systematically analyzing their properties across various toric sizes remains challenging d...
han, yongliang zhao, yongzhe wang, yijie chen, tong
This paper investigates the interface debonding behavior of graphene (G) on a calcium silicate hydrate (C-S-H) substrate using molecular dynamics (MD) simulations. The effect of interfacial water content on the debonding behavior of graphene on cement-based composites was studied. Simulation results reveal that there is only a van der Waals force b...
Conner, Kyaien O Abusuampeh, Daniel K Kosyluk, Kristin Tran, Jennifer T Davis-Cotton, Denise Hill, Angela M Brown, Alexus P
Published in
International journal of environmental research and public health
Racial/ethnic minorities, including the Black community, experience stigma as a significant barrier to mental health care, with fears of being devalued or discriminated against deterring individuals from seeking help. Racial stigma further exacerbates mental health issues and negatively influences perceptions of service utilization. To address this...
stephanie, filia friend tambunan, usman sumo kuczera, krzysztof siahaan, teruna j.
Background and Objectives: A novel antitubercular cyclic peptide, Cyclo(1,6)-Ac-CLYHFC-NH2, was designed to bind at the rifampicin (RIF) binding site on the RNA polymerase (RNAP) of Mycobacterium tuberculosis (MTB). This peptide inhibits RNA elongation in the MTB transcription initiation assay in the nanomolar range, which can halt the MTB transcri...
ahmed, najneen tabassum, nazifa rashid, parisa tamannur deea, basrat jahan richi, fahmida tasnim chandra, anshuman agarwal, shilpi mollick, saima dipto, kaushik zaman mim, sadia afrin
...
Clitoria ternatea L. (CT) is a perennial herbaceous plant with deep blue flowers native to tropical Asia. This work explores the endometrial pain (EP) regulation of CT flower through a multifaceted approach. Phytochemical screening unveiled the presence of alkaloids, steroids, flavonoids, glycosides, and tannins in CT flower methanolic extract (ME)...
