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Hydrogen bonding

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

Phytochemical and pharmacoinformatics analysis of a traditional antipsoriatic oil formulation for its potential against proinflammatory cytokines TNF-α and IL-17A

Nayak Deeksha Dayanand, Vasudha Devi, [ ... ], Rajasekhar Chinta

A novel strategy for resource utilization of oily drilling waste fluids in northern Shaanxi: Stepwise flotation of bentonite and barite using SDS and interfacial reaction mechanisms

Liu Lihu, Shi Jiahe

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

Saud Almawash, Sitah Alharthi

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

Ibrahim Khater, Aaya Nassar

Interaction of nanoplastics with metronidazole and ciprofloxacin: The Trojan Horse effect

Emiliano Perez-Sanchez, Ana Martínez

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

Anas Bilal, Ghulam Mustafa

Nano-polymeric curing agents for enhancing water stability in sandy soils: A sustainable approach for ecological slope protection

Shanshan Zhao, Aijun Chen, Xiong Shi, Zheng Li

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

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

Structure-based identification of bioactive compounds as trace amine-associated receptor 1 agonists for the therapeutic management of major depressive disorder

Abdelbaset Mohamed Elasbali, Ahmed S. Ali, [ ... ], Md. Imtaiyaz Hassan

Structure-based virtual screening, molecular docking, and MD simulation studies: An in-silico approach for identifying potential MBL inhibitors

Emira Noumi, Mejdi Snoussi, [ ... ], Vincenzo De Feo

Evaluating the inhibitory efficacy of Oxalis phytocompounds on monoamine oxidase B: An integrated approach targeting age related neurodegenerative diseases through molecular docking and dynamics simulations

Ram Lal (Swagat) Shrestha, Shiva M. C., [ ... ], Jhashanath Adhikari Subin

Integrated in silico identification of cholinesterase inhibitors from Nyctanthes arbor-tristis

Qazi Mohammad Sajid Jamal, Ali H. Alharbi, Varish Ahmad, Khurshid Ahmad

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