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

• Authors : Wu X; School of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, Shanghai 201620, China.; Zhu X

Subjects: Molecular Dynamics Simulation* ; PCSK9 Inhibitors* ; Proprotein Convertase 9*/Proprotein Convertase 9*/Proprotein Convertase 9*/chemistry

• Source: Molecules (Basel, Switzerland) [Molecules] 2025 Jul 14; Vol. 30 (14). Date of Electronic Publication: 2025 Jul 14.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Computational prediction of the pathogenic variants of arachidonate 5-lipoxygenase activating protein using Molecular Dynamics simulation.

• Authors : Elnageeb ME; Department of Medical Laboratory Sciences, College of Applied Medical Sciences, University of Bisha, Bisha, Kingdom of Saudi Arabia.; Elfaki I

Subjects: Molecular Dynamics Simulation* ; 5-Lipoxygenase-Activating Proteins*/5-Lipoxygenase-Activating Proteins*/5-Lipoxygenase-Activating Proteins*/genetics ; 5-Lipoxygenase-Activating Proteins*/5-Lipoxygenase-Activating Proteins*/5-Lipoxygenase-Activating Proteins*/chemistry

• Source: PloS one [PLoS One] 2025 Jul 30; Vol. 20 (7), pp. e0329126. Date of Electronic Publication: 2025 Jul 30 (Print Publication: 2025).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

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Evaluation of Temperature Effect on Benzene Density Using Molecular Dynamics Simulation.

• Authors : Nasrollahi, Zahra¹ ; Keynejad, Kamran¹

• Source: Journal of Chemical & Petroleum Engineering. Jun2025, Vol. 59 Issue 1, p23-31. 9p.

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2-Phenylcyclopropylmethylamine (PCPMA) Derivatives as D 3 R-Selective Ligands for 3D-QSAR, Docking and Molecular Dynamics Simulation Studies.

• Authors : Guo L; Key Laboratory of Xinjiang Phytomedicine Resource and Utilization Ministry of Education, School of Pharmacy, Institute for Safflower Industry Research, Shihezi University, Shihezi 832002, China.; Gao Y

Subjects: Molecular Dynamics Simulation* ; Receptors, Dopamine D3*/Receptors, Dopamine D3*/Receptors, Dopamine D3*/chemistry ; Receptors, Dopamine D3*/Receptors, Dopamine D3*/Receptors, Dopamine D3*/metabolism

• Source: International journal of molecular sciences [Int J Mol Sci] 2025 Apr 10; Vol. 26 (8). Date of Electronic Publication: 2025 Apr 10.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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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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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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Investigation of the inhibitory potential of secondary metabolites isolated from Fernandoa adenophylla against Beta-glucuronidase via molecular docking and molecular dynamics simulation studies.

• Authors : Rauf A; Department of Chemistry, University of Swabi, Swabi, Anbar, Khyber Pakhtunkhwa (K.P.), Pakistan.; Ajaj R

Subjects: Glucuronidase*/Glucuronidase*/Glucuronidase*/antagonists & inhibitors ; Glucuronidase*/Glucuronidase*/Glucuronidase*/chemistry ; Glucuronidase*/Glucuronidase*/Glucuronidase*/metabolism

• Source: PloS one [PLoS One] 2025 May 23; Vol. 20 (5), pp. e0324100. Date of Electronic Publication: 2025 May 23 (Print Publication: 2025).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

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CrypTothML: An Integrated Mixed-Solvent Molecular Dynamics Simulation and Machine Learning Approach for Cryptic Site Prediction.

• Authors : Motono C; Cellular and Molecular Biotechnology Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tokyo 135-0064, Japan.; Integrated Research Center for Self-Care Technology (IRC-SCT), National Institute of Advanced Industrial Science and Technology (AIST), Tokyo 135-0064, Japan.

Subjects: Machine Learning* ; Molecular Dynamics Simulation* ; Solvents*/Solvents*/Solvents*/chemistry

• Source: International journal of molecular sciences [Int J Mol Sci] 2025 May 14; Vol. 26 (10). Date of Electronic Publication: 2025 May 14.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Virtual Screening and Molecular Dynamics Simulation Targeting the ATP Domain of African Swine Fever Virus Type II DNA Topoisomerase.

• Authors : Zhao R; College of Veterinary Medicine, Xinjiang Agricultural University, Urumqi 830052, China.; State Key Laboratory for Animal Disease Control and Prevention, National African Swine Fever Para-Reference Laboratory, National High Containment Facilities for Animal Diseases Control and Prevention, Harbin Veterinary Research Institute, Chinese Academy of Agricultural Sciences, Harbin 150069, China.

Subjects: African Swine Fever Virus*/African Swine Fever Virus*/African Swine Fever Virus*/enzymology ; African Swine Fever Virus*/African Swine Fever Virus*/African Swine Fever Virus*/drug effects ; Molecular Dynamics Simulation*

• Source: Viruses [Viruses] 2025 May 07; Vol. 17 (5). Date of Electronic Publication: 2025 May 07.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101509722 Publication Model: Electronic Cited Medium: Internet ISSN: 1999-4915

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Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein.

• Authors : Jin MY; Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, China.; Department of Urology, People's Hospital of Longhua, Shenzhen, China.

Subjects: Molecular Dynamics Simulation* ; TOR Serine-Threonine Kinases*/TOR Serine-Threonine Kinases*/TOR Serine-Threonine Kinases*/antagonists & inhibitors ; TOR Serine-Threonine Kinases*/TOR Serine-Threonine Kinases*/TOR Serine-Threonine Kinases*/chemistry

• Source: PloS one [PLoS One] 2025 May 05; Vol. 20 (5), pp. e0319608. Date of Electronic Publication: 2025 May 05 (Print Publication: 2025).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

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