نتائج البحث

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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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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mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data.

• Authors : Pérez-Hernández G; Charité - Universitätsmedizin Berlin, corporate member of Freie Universität Berlin and Humboldt-Universität zu Berlin, Institute of Medical Physics and Biophysics, Berlin, Germany.; Hildebrand PW

Subjects: Molecular Dynamics Simulation* ; Software* ; Computational Biology*/Computational Biology*/Computational Biology*/methods

• Source: PLoS computational biology [PLoS Comput Biol] 2025 Apr 21; Vol. 21 (4), pp. e1012837. Date of Electronic Publication: 2025 Apr 21 (Print Publication: 2025).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101238922 Publication Model: eCollection Cited Medium: Internet

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The understanding of the penetration and clusterization of 1-alkanol in bilayer membrane: An open outlook based on atomistic molecular dynamics simulation

• Authors : Polley, Anirban

Subjects: Condensed Matter - Soft Condensed Matter

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

• Authors : Bhowmik, Prasenjit; Mallick, Rahul; Duttaroy, Asim K.

Subjects: network pharmacology; molecular docking; molecular dynamics simulation

• Source: Frontiers in Chemistry. 13

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Molecular dynamics simulation of the effects of neutron irradiation on Caesium Lead Bromide

• Authors : Zhang, Zhongming; Murphy, Samuel; Aspinall, Michael

Subjects: Condensed Matter - Materials Science

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Integrated Clinomics and Molecular Dynamics Simulation Approaches Reveal the SAA1.1 Allele as a Biomarker in Alkaptonuria Disease Severity.

• Authors : Trezza A; ONE-HEALTH Laboratory, Department of Biotechnology, Chemistry and Pharmacy, University of Siena, Via Aldo Moro, 53100 Siena, Italy.; Roncaglia B

Subjects: Serum Amyloid A Protein*/Serum Amyloid A Protein*/Serum Amyloid A Protein*/genetics ; Serum Amyloid A Protein*/Serum Amyloid A Protein*/Serum Amyloid A Protein*/chemistry ; Serum Amyloid A Protein*/Serum Amyloid A Protein*/Serum Amyloid A Protein*/metabolism

• Source: Biomolecules [Biomolecules] 2025 Jan 29; Vol. 15 (2). Date of Electronic Publication: 2025 Jan 29.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101596414 Publication Model: Electronic Cited Medium: Internet ISSN: 2218-273X

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