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Molecular dynamics

Targeting MERTK tyrosine kinase: Virtual screening and molecular dynamics insights for anti-cancer drug development

Kashif Kifayat, Kamaljot Singh, [ ... ], Liming Wang

Coarse-grained molecular dynamics investigation on the interaction between κ- and β-casein aggregates and curcumin

Jian Gao, Rong Dong, [ ... ], Ye-Wang Zhang

System biology and network-based approach to identify the therapeutic signatures and potential inhibitors against polycystic lipomembranous osteodysplasia with Sclerosing Leukoencephalopathy

Bayan T. Bokhari, Alaa M. Saleh, [ ... ], Alaa Abdulaziz Eisa

Biochemical and antidiabetic properties of Elaeocarpus angustifolius Blume: In vitro, In vivo, and In silico insights

Sabina Panth, Rojina Devkota, [ ... ], Achyut Adhikari

Design, optimization, and ADMET evaluation of S11a-0000168202: A promising LIMK1 inhibitor for gastric cancer treatment

Guojun Li, Jionghuang Chen, Rui Chen, Weihua Yu

A virtual screening and molecular dynamics approach in search of novel antibiotic chemotypes

Tahira Noor, Daniel C. Schultz, [ ... ], Abdul Rauf Siddiqi

Unveiling the mechanism of Pogostemon cablin (Blanco) Benth in treating heat illnesses via network pharmacology and molecular simulation

Xiang Li, Sishi Jiang, [ ... ], Yingchun Hu

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

Chao Liu

In-silico target prediction and pathway analysis of propranolol as a potential therapeutic agent for hepatocellular carcinoma

Ishaq Ahmad, Shakeel Ahmad Khan, [ ... ], Abdul Wasy Zia

Performance and mechanism of waste engine oil in the regeneration of aged asphalt from different perspectives

Yi Wang, Jin Wang, [ ... ], Fayong Yang

Exposure to volatile organic compounds increases the risk of sarcopenia: Insights into association and mechanism

Maosheng Yang, Hanbin Wang, Wenlong Huang, Yi Li

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

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

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

Ibrahim Khater, Aaya Nassar

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