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Computational chemistry

Computational prediction of high-risk non-synonymous SNPs in human ApoE and their structural impact on amyloid-β interaction in Alzheimer’s disease pathogenesis

Md. Mainuddin Hossain, Juthi Adhikari, [ ... ], Abu Zaffar Shibly

Identification of potent antibacterial inhibitors targeting methyltransferase Mtr1/TrmD in Haemophilus influenzae via molecular dynamics simulations

Saud Almawash, Sitah Alharthi

Novel thiazole derivatives as effective anti-cancer agents against human osteosarcoma cell line (SaOS-2): Microwave-assisted one-pot three-component synthesis, in vitro anti-cancer studies, and in silico investigations

Arif Mermer, Aydın Tahmasebifar, [ ... ], Magdi E. A. Zaki

Targeting the cyclin D/CDK4 Axis to unlock new therapeutic approaches to enhance cancer treatment

Ibrahim Khater, Aaya Nassar

Characterization of multi-targeted insulin-mimetic antidiabetic peptides using in silico approaches

Anas Bilal, Ghulam Mustafa

Curcumin inhibits ferroptosis through dessuccinylation of SIRT5-associated ACSL4 protein, and plays a chondroprotective role in osteoarthritis

Yong Xu, Yongxia Li, [ ... ], Xiaojian Ye

Gout management: Patent analytics and computational drug design explores URAT1 inhibitors landscape

Jiaxin Zhang, Liang Hong, [ ... ], Jing Zhao

Computationally accelerated identification of P-glycoprotein inhibitors

Lauren A. McCormick, James W. McCormick, [ ... ], Pia D. Vogel

Study of factors affecting the blend of virgin and aged asphalt binder based on molecular dynamics simulation

Fuming Liu, Aoyun Qi

Atomistic study on mechanical properties of Al matrix composite with different combining forms of reinforcements

Yongchao Zhu, Na Li, [ ... ], Songtao Li

In Silico identification and modelling of FDA-approved drugs targeting T-type calcium channels

Pedro Fong, Susana Roman Garcia, Melanie I. Stefan, David C. Sterratt

ProProtein: A platform for fully automated identification of 3D structure fluctuations in MD simulation trajectories

Krzysztof Mularski, Dawid Makalowski, [ ... ], Aleksandra Swiercz

Interactions of substrates and phosphinyl containing inhibitors with bacterial and human zinc proteases

Fatema Amatur Rahman, Imin Wushur, [ ... ], Ingebrigt Sylte

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