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Insights into Binding Mechanisms of Potential Inhibitors Targeting PCSK9 Protein via Molecular Dynamics Simulation and Free Energy Calculation.

• Authors : Wu, Xingyu¹ (AUTHOR); Zhu, Xi^1,2 (AUTHOR) ; Fang, Min^1,3 (AUTHOR)

Subjects: *MOLECULAR dynamics; *PROPROTEIN convertases; *ATHEROSCLEROSIS

• Source: Molecules. Jul2025, Vol. 30 Issue 14, p2962. 20p.

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Molecular Dynamics Simulation and Structural Insights into The SMN1 Protein Involved in the Pathogenesis of Spinal Muscular Atrophy.

• Authors : Bagga, Pankaj¹ ; Singh, Sudhakar¹ ; Ram, Gobind²

Subjects: *SPINAL muscular atrophy; *MOLECULAR dynamics; *MOTOR neurons

• Source: Journal of Neonatal Surgery. 2025 Supplement, Vol. 14, p1066-1077. 12p.

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Exploring the therapeutic mechanism of curcumin in spinal cord injury treatment based on network pharmacology, molecular dynamics simulation, and experimental validation.

• Authors : He, Yongzhi^1,2,3 (AUTHOR); Lu, Jiachun⁴ (AUTHOR); Luo, Yushan³ (AUTHOR)

Subjects: *MOLECULAR dynamics; *TUMOR necrosis factors; *SPINAL cord injuries

• Source: Frontiers in Chemistry. 2025, p1-15. 15p.

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Network pharmacology and molecular dynamics simulation reveal antineoplastic potential of Antarctic sponge-derived suberitenones.

• Authors : Bhowmik, Prasenjit¹ (AUTHOR); Mallick, Rahul² (AUTHOR); Duttaroy, Asim K.³ (AUTHOR)

Subjects: *MARINE natural products; *MOLECULAR dynamics; *MOLECULAR docking

• Source: Frontiers in Chemistry. 2025, p1-24. 24p.

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Mechanism of Strain-Resistance Response of CNT/Polymer Composite Materials for Pavement Strain Self-Sensing Based on the Molecular Dynamics Simulation Method.

• Authors : Xin, Xue^1,2 (AUTHOR) ; Zhao, Xingchi² (AUTHOR); Gao, Jing^1,2 (AUTHOR)

Subjects: *NANOCOMPOSITE materials; *MOLECULAR dynamics; *EPOXY resins

• Source: Polymers (20734360). Jun2025, Vol. 17 Issue 11, p1427. 24p.

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透骨消痛胶囊异病同治关节炎 : 网络药理学, 分子对接及分子动力学模拟分析.

• Authors : 林亦欣¹; 王文义²; 雷晓庆¹

Subjects: *CYCLOOXYGENASES; *RHEUMATOID arthritis; *MOLECULAR dynamics

• Source: Chinese Journal of Tissue Engineering Research / Zhongguo Zuzhi Gongcheng Yanjiu. 8/28/2025, Vol. 29 Issue 24, p5093-5101. 9p.

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Study of factors affecting the blend of virgin and aged asphalt binder based on molecular dynamics simulation.

• Authors : Liu, Fuming¹ (AUTHOR) ; Qi, Aoyun² (AUTHOR)

• Source: PLoS ONE. 8/12/2025, Vol. 20 Issue 8, p1-29. 29p.

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Study on the Mechanism of Acacetin in Treating Hepatocellular Carcinoma Based on Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and in Vitro Experiments.

• Authors : Liu, Hong¹ (AUTHOR); Bai, Jing¹ (AUTHOR); Wang, Ziyue¹ (AUTHOR)

Subjects: *HEPATOCELLULAR carcinoma; *PI3K/AKT pathway; *MOLECULAR docking

• Source: Natural Product Communications. July2025, Vol. 20 Issue 7, p1-14. 14p.

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Molecular Dynamics Simulation of Plasticizing Effect of Mixed Dioctyl Phthalate and Isosorbide Diheptanoate on Polyvinyl Chloride Material.

• Authors : Lei, Qin¹ (AUTHOR); Yi, Xijian^1,2 (AUTHOR); Yu, Wenxi¹ (AUTHOR)

Subjects: *DIETHYLHEXYL phthalate; *GLASS transition temperature; *MOLECULAR dynamics

• Source: Polymers (20734360). Jun2025, Vol. 17 Issue 12, p1655. 15p.

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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)

Subjects: *SHALE oils; *PHYSICAL & theoretical chemistry; *MOLECULAR dynamics

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

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