Search Results

Alendronate repositioning as potential anti-parasitic agent targeting Trichinella spiralis inorganic pyrophosphatase, in vitro supported molecular docking and molecular dynamics simulation study.

• Authors : Hanafy, Marmar A.¹ (AUTHOR); Nassar, Doaa A.¹ (AUTHOR); Zahran, Fatima M.¹ (AUTHOR)

• Source: BMC Chemistry. 5/6/2025, Vol. 19 Issue 1, p1-25. 25p.

Record details

Study on the Influence of Reservoir Wettability on Shale oil Flow Characteristics by Molecular Dynamics Simulation.

• Authors : Deng, Xingliang¹ (AUTHOR); Li, Shiyin¹ (AUTHOR); Guan, Baozhu¹ (AUTHOR)

• Source: Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ). Apr2025, Vol. 50 Issue 7, p4643-4660. 18p.

Record details

Tribological study of amorphous polyethylene under different rough surfaces of chromium based on molecular dynamics simulation.

• Authors : Yuan, Yang^1,2 (AUTHOR); Zhang, Youqiang^1,2 (AUTHOR); Li, Weijie^1,2 (AUTHOR)

• Source: Scientific Reports. 6/2/2025, Vol. 15 Issue 1, p1-16. 16p.

Record details

Identification of potential VP40 inhibitor of Marburg virus through molecular docking, pharmacokinetic analysis and molecular dynamics simulation.

• Authors : Das, Rohit¹ (AUTHOR); Bhattarai, Anil² (AUTHOR); Tamang, Buddhiman¹ (AUTHOR)

• Source: Scientific Reports. 7/25/2025, Vol. 15 Issue 1, p1-11. 11p.

Record details

Analysis of action of 1,4-naphthoquinone scaffold-derived compounds against acute myeloid leukemia based on network pharmacology, molecular docking and molecular dynamics simulation.

• Authors : Chen, Rong¹ (AUTHOR); Liu, Hengfang² (AUTHOR); Meng, Weikang² (AUTHOR)

• Source: Scientific Reports. 9/9/2024, Vol. 14 Issue 1, p1-18. 18p.

Record details

Inhibition of Monkeypox Virus DNA Polymerase Using Moringa oleifera Phytochemicals: Computational Studies of Drug-Likeness, Molecular Docking, Molecular Dynamics Simulation and Density Functional Theory.

• Authors : Yousaf, Muhammad Abrar¹ (AUTHOR) ; Basheera, Shefin² (AUTHOR); Sivanandan, Sreekumar² (AUTHOR)

Subjects: *Molecular dynamics; *Density functional theory; *Analytical chemistry

• Source: Indian Journal of Microbiology. Sep2024, Vol. 64 Issue 3, p1057-1074. 18p.

Record details

Structural stability of Calmodulin-target peptide complex at different temperatures based on molecular dynamics simulation.

• Authors : Ding, Jiayi¹ (AUTHOR); Ju, Zhaoyang¹ (AUTHOR) ; Fu, Tengfei¹ (AUTHOR)

• Source: BMC Chemistry. 5/24/2025, Vol. 19 Issue 1, p1-12. 12p.

Record details

Molecular dynamics simulation and analysis of pre-crystallization layer between liquid and solid states.

• Authors : Chirkov, Pavel V.¹ (AUTHOR) ; Dremov, Vladimir V.¹ (AUTHOR); Kichigin, Roman M.¹ (AUTHOR)

• Source: Scientific Reports. 4/13/2025, Vol. 15 Issue 1, p1-11. 11p.

Record details

Mechanism of astragaloside A against lung adenocarcinoma based on network pharmacology combined with molecular dynamics simulation technique.

• Authors : Ding, Jian^1,2 (AUTHOR); Xue, Qian^1,2 (AUTHOR); Guo, Weizhen^1,2 (AUTHOR)

• Source: Scientific Reports. 4/8/2025, Vol. 15 Issue 1, p1-15. 15p.

Record details

Mycosporine-Like Amino Acids as a Potential Inhibitor of Tyrosinase-Related Protein 1: Computational Screening, Pharmacokinetics, and Molecular Dynamics Simulation.

• Authors : Amin, Nasreen¹ (AUTHOR); Singh, Vinay K.² (AUTHOR); Kannaujiya, Vinod K.¹ (AUTHOR)

• Source: Molecular Biotechnology. Apr2025, Vol. 67 Issue 4, p1674-1694. 21p.

Record details