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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: Internet ISSN: 1422-0067

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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: Internet ISSN: 1422-0067

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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: Internet ISSN: 1422-0067

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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: Internet ISSN: 1422-0067

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Academic Journal

The Electronic Properties and Adsorption Performance of LDH/Graphene, and LDH/g-C 3 N 4 for the Removal of Pharmaceutical Contaminants: A Molecular Dynamics Simulation.

Authors : Ibrahim Q; School of Engineering and Design, Atlantic Technological University, Ash Lane, F91 YW50 Sligo, Ireland.; Gharbia S

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

Source: International journal of molecular sciences [Int J Mol Sci] 2024 Nov 27; Vol. 25 (23). Date of Electronic Publication: 2024 Nov 27.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Revealing the Role of Beesioside O from Actaea vaginata for the Treatment of Breast Cancer Using Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.

Authors : Li, Shuyang¹ (AUTHOR); Lu, Juan^1,2 (AUTHOR); Xue, Hongwei¹ (AUTHOR)

Subjects: *Triple-negative breast cancer; *Western immunoblotting; *Breast cancer

Source: International Journal of Molecular Sciences. Mar2025, Vol. 26 Issue 5, p2283. 27p.

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Academic Journal

Mechanistic Insight into the Enantioselective Degradation of Esterase QeH to ( R )/( S )-Quizalofop-Ethyl with Molecular Dynamics Simulation Using a Residue-Specific Force Field.

Authors : Zhu YM; Anhui Province Key Laboratory of Pollutant Sensitive Materials and Environmental Remediation, College of Life Sciences, Huaibei Normal University, Huaibei 235000, China.; Yao G

Subjects: Molecular Dynamics Simulation* ; Esterases*/Esterases*/Esterases*/chemistry ; Esterases*/Esterases*/Esterases*/metabolism

Source: International journal of molecular sciences [Int J Mol Sci] 2024 Sep 15; Vol. 25 (18). Date of Electronic Publication: 2024 Sep 15.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Molecular Basis of High-Blood-Pressure-Enhanced and High-Fever-Temperature-Weakened Receptor-Binding Domain/Peptidase Domain Binding: A Molecular Dynamics Simulation Study.

Authors : Xie, Xubin¹ (AUTHOR); Zhang, Yu¹ (AUTHOR); Fang, Ying¹ (AUTHOR)

Subjects: *COVID-19; *Molecular dynamics; *Hypothermia

Source: International Journal of Molecular Sciences. Apr2025, Vol. 26 Issue 7, p3250. 22p.

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Academic Journal

Isolation, Characterization, Genome Annotation, and Evaluation of Hyaluronidase Inhibitory Activity in Secondary Metabolites of Brevibacillus sp. JNUCC 41: A Comprehensive Analysis through Molecular Docking and Molecular Dynamics Simulation.

Authors : Xu Y; Department of Beauty and Cosmetology, Jeju Inside Agency and Cosmetic Science Center, Jeju National University, Jeju 63243, Republic of Korea.; Liang X

Subjects: Molecular Docking Simulation* ; Hyaluronoglucosaminidase*/Hyaluronoglucosaminidase*/Hyaluronoglucosaminidase*/antagonists & inhibitors ; Hyaluronoglucosaminidase*/Hyaluronoglucosaminidase*/Hyaluronoglucosaminidase*/metabolism

Source: International journal of molecular sciences [Int J Mol Sci] 2024 Apr 23; Vol. 25 (9). Date of Electronic Publication: 2024 Apr 23.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Exploring the Effects and Mechanisms of Valerian Volatile Oil in Treating Insomnia Using Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation-Based Approaches.

Authors : Muhetaer H; Guangzhou Municipal and Guangdong Provincial Key Laboratory of Molecular Target & Clinical Pharmacology, The NMPA and State Key Laboratory of Respiratory Disease, School of Pharmaceutical Sciences, Guangzhou Medical University, Guangzhou 511436, China.; Li H

Subjects: Sleep Initiation and Maintenance Disorders*/Sleep Initiation and Maintenance Disorders*/Sleep Initiation and Maintenance Disorders*/drug therapy ; Sleep Initiation and Maintenance Disorders*/Sleep Initiation and Maintenance Disorders*/Sleep Initiation and Maintenance Disorders*/metabolism ; Oils, Volatile*/Oils, Volatile*/Oils, Volatile*/pharmacology

Source: International journal of molecular sciences [Int J Mol Sci] 2025 Feb 18; Vol. 26 (4). Date of Electronic Publication: 2025 Feb 18.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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نتائج البحث

فلترة النتائج

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

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

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

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

The Electronic Properties and Adsorption Performance of LDH/Graphene, and LDH/g-C 3 N 4 for the Removal of Pharmaceutical Contaminants: A Molecular Dynamics Simulation.

Revealing the Role of Beesioside O from Actaea vaginata for the Treatment of Breast Cancer Using Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.

Mechanistic Insight into the Enantioselective Degradation of Esterase QeH to ( R )/( S )-Quizalofop-Ethyl with Molecular Dynamics Simulation Using a Residue-Specific Force Field.

Molecular Basis of High-Blood-Pressure-Enhanced and High-Fever-Temperature-Weakened Receptor-Binding Domain/Peptidase Domain Binding: A Molecular Dynamics Simulation Study.

Isolation, Characterization, Genome Annotation, and Evaluation of Hyaluronidase Inhibitory Activity in Secondary Metabolites of Brevibacillus sp. JNUCC 41: A Comprehensive Analysis through Molecular Docking and Molecular Dynamics Simulation.

Exploring the Effects and Mechanisms of Valerian Volatile Oil in Treating Insomnia Using Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation-Based Approaches.

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