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Molecular dynamics

Computational screening of natural inhibitors against Plasmodium falciparum kinases: Toward novel antimalarial therapies

Muharib Alruwaili, Sonia Younas, [ ... ], Hasan Ejaz

Targeting epigenetic regulators: In-silico discovery of natural inhibitors against histone demethylase KDM4C

Mukesh Kumar, Anusha P, [ ... ], Prakash K. Shukla

Computational identification of epifriedelanol and derived analogs from Mikania cordata as potential HMG-CoA reductase inhibitors

Miruna Banu, Sheikh Sunzid Ahmed, Momtaz Begum, M. Oliur Rahman

Impingement of deposited water nanodroplets with coming nanoparticles: A molecular dynamics study

Liwei Sun, Xiaojiao Zhang, [ ... ], Xiuling Wang

Antibacterial efficacy of Solanum muricatum aiton metabolites against methicillin-resistant staphylococcus aureus: Insights into bioactive compounds and molecular mechanisms

Sarah Samir, Fathy A. Behery, [ ... ], Abeer H. Elmaidomy

A screening strategy for bioactive components from Amaranth: An integrated approach of network pharmacology, molecular docking and molecular dynamics simulation

Zixuan Zhao, Zhengxin Huang, [ ... ], Jinjin Tong

Elucidating the isorhamnetin-3-O-glucoside-iNOS interaction via molecular dynamics and Hirshfeld surface analyses

Oussama Khibech, Haytham Bouammali, [ ... ], Allal Challioui

An evaluation of Roluperidone as a promising repurposing candidate for Alzheimer’s Disease: A Computational Investigation

Rehnuma Tanjin, Md. Al-Amin, [ ... ], Md. Faruk Hossen

Machine learning-guided identification and simulation-based validation of potent JAK3 inhibitors for cancer therapy

Hailang Wei, Qingyun Wang

Molecular docking and MD simulations predicted quercetin as a potent human interleukin-1 beta (hIL1β) inhibitor for improved endodontic disease management

Nezar Boreak, Shroog Ali Almasoudi, [ ... ], Amani Hakami

Designing influenza virus-derived cell-penetrating peptides for antigen delivery: Integrating uptake efficiency, safety, and receptor targeting

Sanaz Sadeh, Amir Ghaemi, [ ... ], Golnaz BahramAli

In silico investigation of novel Plasmodium Falciparum glycogen synthase kinase (pfGSk3β) inhibitors for the treatment of malaria infection

Kassim Folorunsho Adebambo, Sara Otify

Forced oscillation response of the dynamic surface tension of molten titanium

Zhiyong Yu, Wenjun Li, [ ... ], Boxue Song

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