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Academic Journal

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.

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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)

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

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Molecular docking and molecular dynamics simulation of glycyrrhizic acid in multitarget agents as potential inhibitors of respiratory influenza viruses.

Authors : Supekar, Aarati Ramesh¹ ; Bhujbal, Santosh¹; Yadav, Rashmi¹

Source: Journal of Applied Pharmaceutical Science. Jun2025, Vol. 15 Issue 6, p190-204. 15p.

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Academic Journal

High-throughput inhibitor screening and molecular dynamics simulation studies against Human JAK2.

Authors : Zahed, Rawabi^1,2 ; Abuzenadah, Adel M.^2,3; Shakil, Shazi^3,4,5

Source: Tropical Journal of Pharmaceutical Research. May2025, Vol. 24 Issue 5, p599-605. 7p.

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Academic Journal

Shock properties of polycrystalline Mg investigated by molecular dynamics simulation.

Authors : Liu, Xiaoxia¹ (AUTHOR) ; Ma, Juan² (AUTHOR); Yang, Yue¹ (AUTHOR)

Source: Mechanics of Advanced Materials & Structures. 2025, Vol. 32 Issue 8, p1768-1774. 7p.

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Academic Journal

石墨烯纳米孔道内受限水介电常数影响因素的分子动力学模拟.

Authors : 李浩宇¹ ; 蒋更平² ; 吴开明^1,2

Source: Journal of Atomic & Molecular Physics (1000-0364). Apr2025, Vol. 42 Issue 2, p1-8. 8p.

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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)

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)

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)

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

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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)

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

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فلترة النتائج

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

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

Molecular docking and molecular dynamics simulation of glycyrrhizic acid in multitarget agents as potential inhibitors of respiratory influenza viruses.

High-throughput inhibitor screening and molecular dynamics simulation studies against Human JAK2.

Shock properties of polycrystalline Mg investigated by molecular dynamics simulation.

石墨烯纳米孔道内受限水介电常数影响因素的分子动力学模拟.

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

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

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

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

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