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Molecular dynamics

Computational design and cheminformatics profiling of omeprazole derivatives for enhanced proton pump inhibition of potassium-transporting ATPase alpha chain 1

Mahmudul Hasan, Md. Ifteker Hossain, [ ... ], Monir Uzzaman

Multitarget inhibition of CDK2, EGFR, and tubulin by phenylindole derivatives: Insights from 3D-QSAR, molecular docking, and dynamics for cancer therapy

Khadijah M. Al-Zaydi, Soukayna Baammi, Mohamed Moussaoui

Design, synthesis, in-vivo, and in-silico studies of 1,2,3-triazole tethered derivatives of morphine as novel anti-nociceptive agents

Faeze Nourmandipour, Reihane Emadi, [ ... ], Mehrdad Faizi

Linalool-based silver nanoconjugates as potential therapeutics for glioblastoma: in silico and in vitro insights

Hina Manzoor, Muhammad Umer Khan, [ ... ], Hamad M. Alkhtani

In silico analysis of quorum sensing modulators: Insights into molecular docking and dynamics and potential therapeutic applications

Ali Alisaac

Aldo-keto reductase family 1 member C3 (AKR1C3) gene polymorphism (rs12529) is associated with breast cancer in Bangladeshi population: A case-control study and computational investigation

Md. Akeruzzaman Shaon, Farzana Ansari, [ ... ], Md. Zakir Hossain Howlader

KIFC1 inhibition: Exploring the potential of propolis-derived small molecules for targeting cancer progression through in silico analysis

Muhammad Bilal Azmi, Simran Kumari, [ ... ], Shamim Akhtar Qureshi

Probing the binding hypothesis of Smad3 modulators by molecular dynamic simulations for Atherosclerosis Cardiovascular Disease (ASCVD)

Ubair Aziz, Ishrat Jabeen

Molecular insights into the role of Estrogen Receptor Beta in Ecdysterone Mediated Anabolic Activity

Syeda Sumayya Tariq, Madiha Sardar, [ ... ], Zaheer Ul-Haq

Targeted drug screening for autism based on Cav1.2 calcium ion channel

Chao Liu

Essential oil-derived compounds target core fatigue-related genes: A network pharmacology and molecular Docking approach

Gyaltsen Dakpa, Yu-Ting Chiang, [ ... ], Sheng-Yang Wang

Binding of transmissible gastroenteritis virus and porcine respiratory coronavirus to human and porcine aminopeptidase N receptors as an indicator of cross-species transmission

Mykyta Peka, Viktor Balatsky

Temperature dependence of adhesive friction properties of rubber asphalt mortar and its mechanism of action

Yuan Du, Ning Li, [ ... ], Xinyuan Liu

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