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Role of Non-Binding T63 Alteration in IL-18 Binding.

• Authors : Peeyatu C; Department of Biomedical Sciences and Biomedical Engineering, Faculty of Medicine, Prince of Songkla University, Songkhla 90110, Thailand.; Prompat N

Subjects: Interleukin-18*/Interleukin-18*/Interleukin-18*/metabolism ; Interleukin-18*/Interleukin-18*/Interleukin-18*/chemistry ; Protein Binding*

• Source: International journal of molecular sciences [Int J Mol Sci] 2024 Dec 03; Vol. 25 (23). Date of Electronic Publication: 2024 Dec 03.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Structural Basis for Long Residence Time c-Src Antagonist: Insights from Molecular Dynamics Simulations.

• Authors : Zhong H; Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, 209 Tongshan Road, Xuzhou 221004, China.; College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China.

Subjects: Molecular Dynamics Simulation* ; Hydrogen Bonding* ; Protein Kinase Inhibitors*/Protein Kinase Inhibitors*/Protein Kinase Inhibitors*/chemistry

• Source: International journal of molecular sciences [Int J Mol Sci] 2024 Sep 28; Vol. 25 (19). Date of Electronic Publication: 2024 Sep 28.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Molecular dynamics simulations suggest the potential toxicity of fluorinated graphene to HP35 protein via unfolding the α-helix structure.

• Authors : Zou F; Department of Gastrointestinal and Hepatobiliary Surgery, Shenzhen Longhua District Central Hospital, No. 187, Guanlan Road, Longhua District, Shenzhen, 518110, Guangdong Province, China.; Gu Z

Subjects: Graphite*/Graphite*/Graphite*/chemistry ; Graphite*/Graphite*/Graphite*/toxicity ; Molecular Dynamics Simulation*

• Source: Scientific reports [Sci Rep] 2024 Apr 22; Vol. 14 (1), pp. 9168. Date of Electronic Publication: 2024 Apr 22.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Dimethyl Sulfoxide and Sodium Chloride Modulate the Crystal Structure in PMIA to Enhance Dyeing Performance: Molecular Dynamics Simulation and Experimental Investigations.

• Authors : Zhuo, Yan¹ (AUTHOR); Wang, Kuang¹ (AUTHOR); Chen, Minghui² (AUTHOR)

• Source: Advanced Science. 4/17/2025, Vol. 12 Issue 15, p1-15. 15p.

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Exploring How System Dimensions and Periodic Boundary Conditions Influence the Molecular Dynamics Simulation of A6H Peptide Self-Assembly Nanostructures

• Authors : Karinna Mendanha; Guilherme Colherinhas

Subjects: Alanine; Hydrogen Bonding; Histidine

• Source: J Phys Chem B

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Molecular dynamics simulation of extraction of Curcuma longa L. extract using subcritical water.

• Authors : Gazmeh, Motahareh¹ (AUTHOR); Khajenoori, Maryam¹ (AUTHOR) ; Yousefi-Nasab, Sadegh² (AUTHOR)

• Source: Scientific Reports. 11/14/2024, Vol. 12 Issue 1, p1-9. 9p.

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Effect of mixed collector on the LRC flotation: an experimental and molecular dynamics simulation study.

• Authors : Wang, Lu¹ (AUTHOR); Li, Jihui¹ (AUTHOR); Wen, Binghan² (AUTHOR)

• Source: International Journal of Coal Preparation & Utilization. 2025, Vol. 45 Issue 1, p72-96. 25p.

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Computational and Experimental Comparison of Molecularly Imprinted Polymers Prepared by Different Functional Monomers—Quantitative Parameters Defined Based on Molecular Dynamics Simulation.

• Authors : Yuan, Jing¹ (AUTHOR) ; Gao, Ying¹ (AUTHOR); Tian, Xinzhuo¹ (AUTHOR)

Subjects: *Computational chemistry; *Molecular dynamics; *Silica gel

• Source: Molecules. Sep2024, Vol. 29 Issue 17, p4236. 18p.

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Interaction and action mechanism of starch with different phenolic compounds.

• Authors : Chen N; Antioxidant Polyphenols Team, Department of Food Engineering, Sichuan University, Chengdu, PR China.; Gao HX

Subjects: Hydrogen Bonding* ; Molecular Dynamics Simulation*; Catechin/Catechin/Catechin/*analogs & derivatives

• Source: International journal of food sciences and nutrition [Int J Food Sci Nutr] 2020 Sep; Vol. 71 (6), pp. 726-737. Date of Electronic Publication: 2020 Feb 02.Publisher: Informa Healthcare Country of Publication: England NLM ID: 9432922 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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A new horizon in the phosphorylated sites of AGA: the structural impact of C163S mutation in aspartylglucosaminuria through molecular dynamics simulation

• Authors : Ambritha Balasundaram; Sriroopreddy Ramireddy; Udhaya Kumar S.

Subjects: phosphorylation; Protein Conformation; Aspartylglucosaminuria (AGU)

• Source: Journal of Biomolecular Structure and Dynamics. 42:4313-4324

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