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    Glossary Molecular Dynamics Simulations

    computer-based methods to study atom and molecule movements

    Molecular Dynamics Simulations (MD Simulations) are computer-based methods used to study the physical movements of atoms and molecules over time. By applying the laws of physics, these simulations can predict the behavior of complex biological systems, such as proteins and DNA, which is valuable for understanding processes like hair growth and the mechanisms behind conditions like alopecia.

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    1. Computer-Aided Designing Peptide Inhibitors of Human Hematopoietic Prostaglandin D2 Synthase Combined Molecular Docking and Molecular Dynamics Simulation Molecules · 2023 · 9 citations
    2. Discovery of novel 5α-reductase type II inhibitors by pharmacophore modelling, virtual screening, molecular docking and molecular dynamics simulations Molecular Simulation · 2014 · 5 citations
    3. Active Antialopecia Chemical Identification of Merremia peltata Leaves and Computational Study toward Androgen Receptor Using Molecular Docking and Molecular Dynamic Simulation The Scientific World Journal · 2022 · 4 citations
    4. HPLC characterization, molecular docking, QSAR and molecular dynamics simulation of Alstonia boonei phytochemical analogs as potent 5-alpha reductase inhibitors Discover Chemistry. · 2025 · 2 citations
    5. Anti-Alopecia Activity of Coumarin Derivatives Isolated from Merremia peltata Leaves and Computational Study of Their Binding to Androgen Receptors Using Molecular Docking and Molecular Dynamic Simulation Pharmaceuticals · 2023 · 2 citations
    6. Virtual Insights into Natural Compounds as Potential 5α-Reductase Type II Inhibitors: A Structure-Based Screening and Molecular Dynamics Simulation Study Life · 2023
    7. Repurposing FDA approved drugs for psoriasis indications through integrated molecular docking, one-SVM algorithm, and molecular dynamics simulation approaches Scientific Reports · 2025
    8. Mechanism of astragaloside A against lung adenocarcinoma based on network pharmacology combined with molecular dynamics simulation technique Scientific Reports · 2025
    9. Exploring the mechanism of Platycladi Cacumen in intervening androgenetic alopecia based on network pharmacology, molecular docking, and molecular dynamics simulation Scientific Reports · 2026
    10. Exploring the Mechanism of Platycladi Cacumen in Intervening Androgenetic Alopecia Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation 2025
    11. Effects on Steroid 5-Alpha Reductase Gene Expression of Thai Rice Bran Extracts and Molecular Dynamics Study on SRD5A2 Biology · 2021 · 14 citations
    12. ATOMISTIC CHARACTERIZATION OF HEALTHY AND DAMAGED HAIR SURFACES: A MOLECULAR DYNAMICS STUDY OF FATTY ACIDS ON PROTEIN LAYER ChemBioChem · 2024
    13. Caffeic acid N-[3,5-bis(trifluoromethyl)phenyl] amide as a non-steroidal inhibitor for steroid 5α-reductase type 1 using a human keratinocyte cell-based assay and molecular dynamics Scientific Reports · 2022
    14. Exploring the Potential Role of Hydroxytyrosol in Androgenetic Alopecia: An Integrated Bioinformatics and Molecular Simulation Study International Journal of Molecular Sciences · 2026
    15. 738 Cryo-EM and molecular dynamics of TRPV3 channel in activated state reveal structural features implicated in severe itch and hyperkeratosis 2023
    16. Network pharmacology, molecular docking, and dynamics reveal the mechanisms of Hejie Shengfa Decoction against alopecia areata Medicine · 2026
    17. Review of Human Hair Follicle Biology: Dynamics of Niches and Stem Cell Regulation for Possible Therapeutic Hair Stimulation for Plastic Surgeons Aesthetic Plastic Surgery · 2018 · 22 citations
    18. Hair keratin molecular dynamics models RepositóriUM (Universidade do Minho) · 2016
    19. Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics Computers in Biology and Medicine · 2016 · 15 citations
    20. Exploring the mechanism of stigmasterol against androgenetic alopecia using geometry optimization, network pharmacology, molecular docking, and molecular dynamics studies Scientific Reports · 2026
    21. Molecular Docking and Molecular Dynamics Analysis of Phytochemical Compounds from Nutmeg Fruit (Myristica fragrans Houtt.) on Androgen Receptor (4K7A) as Anti-Alopecia Therapy Fullerene Journal of Chemistry · 2025
    22. Structural Stability of Wild Type and Mutated α-Keratin Fragments:  Molecular Dynamics and Free Energy Calculations Biomacromolecules · 2004 · 40 citations
    23. Keratins and lipids in ethnic hair International Journal of Cosmetic Science · 2013 · 55 citations
    24. Multiscale modelling of human hair Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · 2004 · 49 citations
    25. Insights learned from L457(3.43)R, an activating mutant of the human lutropin receptor Molecular and Cellular Endocrinology · 2006 · 17 citations
    26. A possible solution for hair loss by inhibiting corticotropin-releasing factor (CRF) receptor from traditional Chinese medicine 2013 · 4 citations
    27. In silico screening of effective inhibitor of 5α-reductase type 1 for androgenic alopecia treatment Natural Product Research · 2021 · 1 citations
    28. Theoretical investigation on the construction of hair follicle membranes and the transdermal drug delivery mechanisms of JAK inhibitors via distinct pathways Colloids and Surfaces A Physicochemical and Engineering Aspects · 2026
    29. Computational drug discovery of potential 5α-reductase phytochemical inhibitors and hair growth promotion using in silico techniques Frontiers in Bioinformatics · 2025
    30. Understanding the formation mechanism of drug-polymer inclusion complex by structure elucidation and theoretical calculation 2023