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  • 1-10 ل  8,844 نتائج ل ""molecular dynamics simulation""

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Academic Journal

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:

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Academic Journal

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:

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Academic Journal

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:

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Academic Journal

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:

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Academic Journal

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

Subjects: *Nanocomposite materials; *Molecular dynamics; *Epoxy resins

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

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Academic Journal

Enhancing Niacinamide Skin Penetration via Other Skin Brightening Agents: A Molecular Dynamics Simulation Study.

  • Authors : Somboon K; Bioinformatics Institute (BII), Agency for Science, Technology and Research (A*STAR), 30 Biopolis Street, #07-01 Matrix, Singapore 138671, Singapore.; Chng CP

Subjects: Molecular Dynamics Simulation* ; Niacinamide*/Niacinamide*/Niacinamide*/chemistry ; Niacinamide*/Niacinamide*/Niacinamide*/pharmacokinetics

  • Source: International journal of molecular sciences [Int J Mol Sci] 2025 Feb 12; Vol. 26 (4). Date of Electronic Publication: 2025 Feb 12.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium:

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Academic Journal

Molecular Dynamics Simulation of Interfacial Effects in PBT-Based Azide Propellants Under Tensile Deformation.

Subjects: *Strains & stresses (Mechanics); *Strain rate; *Molecular dynamics

  • Source: Polymers (20734360). Apr2025, Vol. 17 Issue 7, p885. 14p.

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Academic Journal

The Potential Mechanism of Alpiniae oxyphyllae Fructus Against Hyperuricemia: An Integration of Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro Experiments.

Subjects: *Chinese medicine; *Computer-assisted molecular modeling; *In vitro studies

  • Source: Nutrients. Jan2025, Vol. 17 Issue 1, p71. 17p.

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Academic Journal

Computational Study of Network and Type-I Functional Divergence in Alcohol Dehydrogenase Enzymes Across Species Using Molecular Dynamics Simulation.

  • Authors : Park S; Department of Physics, Pukyong National University, Busan 48513, Republic of Korea.; Jebamani P

Subjects: Alcohol Dehydrogenase*/Alcohol Dehydrogenase*/Alcohol Dehydrogenase*/genetics ; Alcohol Dehydrogenase*/Alcohol Dehydrogenase*/Alcohol Dehydrogenase*/metabolism ; Alcohol Dehydrogenase*/Alcohol Dehydrogenase*/Alcohol Dehydrogenase*/chemistry

  • Source: Biomolecules [Biomolecules] 2024 Nov 19; Vol. 14 (11). Date of Electronic Publication: 2024 Nov 19.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101596414 Publication Model: Electronic Cited Medium:

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Academic Journal

Identification of Malaria-Selective Proteasome β5 Inhibitors Through Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation.

  • Authors : Yasir M; Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon 24341, Republic of Korea.; Park J

Subjects: Molecular Dynamics Simulation* ; Molecular Docking Simulation* ; Antimalarials*/Antimalarials*/Antimalarials*/pharmacology

  • Source: International journal of molecular sciences [Int J Mol Sci] 2024 Nov 05; Vol. 25 (22). Date of Electronic Publication: 2024 Nov 05.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium:

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  • 1-10 ل  8,844 نتائج ل ""molecular dynamics simulation""