Molecular Docking Simulation
"Molecular Docking Simulation" is a descriptor in the National Library of Medicine's controlled vocabulary thesaurus,
MeSH (Medical Subject Headings). Descriptors are arranged in a hierarchical structure,
which enables searching at various levels of specificity.
A computer simulation technique that is used to model the interaction between two molecules. Typically the docking simulation measures the interactions of a small molecule or ligand with a part of a larger molecule such as a protein.
| Descriptor ID |
D062105
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| MeSH Number(s) |
E05.599.595.249 L01.224.160.249
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| Concept/Terms |
Molecular Docking Simulation- Molecular Docking Simulation
- Docking Simulation, Molecular
- Docking Simulations, Molecular
- Simulation, Molecular Docking
- Simulations, Molecular Docking
- Molecular Docking Simulations
Molecular Docking Analysis- Molecular Docking Analysis
- Analyses, Molecular Docking
- Analysis, Molecular Docking
- Docking Analyses, Molecular
- Docking Analysis, Molecular
- Molecular Docking Analyses
|
Below are MeSH descriptors whose meaning is more general than "Molecular Docking Simulation".
Below are MeSH descriptors whose meaning is more specific than "Molecular Docking Simulation".
This graph shows the total number of publications written about "Molecular Docking Simulation" by people in this website by year, and whether "Molecular Docking Simulation" was a major or minor topic of these publications.
To see the data from this visualization as text,
click here.
| Year | Major Topic | Minor Topic | Total |
|---|
| 2012 | 0 | 2 | 2 |
| 2013 | 4 | 3 | 7 |
| 2014 | 2 | 0 | 2 |
| 2015 | 2 | 2 | 4 |
| 2016 | 2 | 1 | 3 |
| 2017 | 1 | 6 | 7 |
| 2018 | 1 | 3 | 4 |
| 2019 | 2 | 5 | 7 |
| 2020 | 2 | 7 | 9 |
| 2021 | 0 | 3 | 3 |
| 2022 | 0 | 4 | 4 |
| 2023 | 0 | 2 | 2 |
| 2024 | 0 | 2 | 2 |
| 2025 | 0 | 7 | 7 |
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Below are the most recent publications written about "Molecular Docking Simulation" by people in Profiles.
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Zhang Y, Cui S, McClements DJ, Xu X, Sun Q, Li X, Dai L, Zhang C. Synergistic stabilization of high internal phase Pickering emulsions using zein nanoparticles and quillaja saponin: Advancing stability, functional properties, and fat replacement in food systems. Int J Biol Macromol. 2025 Sep; 323(Pt 2):147144.
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Paudel P, Regmi KP, Kim KH, Oh TJ. Discovery of a novel CYP107E41 from Streptoalloteichus sp. KCCM40925 for advancing steroid hydroxylation catalysis. Arch Biochem Biophys. 2025 Nov; 773:110595.
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Geng Q, McClements DJ, Dai T, Zhou W, Wu Z, Chen H. Exploration of Non-Covalent Interactions of Peanut Allergen Ara h 2 With Tannic Acid: Insights Into Molecular Structure and In Vitro Allergenicity. J Food Sci. 2025 Aug; 90(8):e70432.
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Wang Y, Zhou L, Lin S, Zhang J, McClements DJ, Peng S, Liu W. Improving C-phycocyanin photostability by forming complexes with organic acids: l-ascorbic acid, ferulic acid and cinnamic acid. Food Chem. 2025 Oct 30; 490:145012.
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Wang Y, Cheng J, McClements DJ, Chen J, Ma D. A novel synergistic inhibition mechanism of pancreatic lipase by 2-mercaptobenzothiazole and stearic acid migrants from dairy contact rubbers. Food Chem. 2025 Jul 01; 479:143816.
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Seamann A, Bennett-Boehm M, Ehrlich R, Gil A, Selin L, Ghersi D. TRain: T-cell receptor automated immunoinformatics. BMC Bioinformatics. 2025 Mar 06; 26(1):76.
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Perera L, Brown SM, Silver BB, Tokar EJ, Sinha BK. Ferroptosis Inducers Erastin and RSL3 Enhance Adriamycin and Topotecan Sensitivity in ABCB1/ABCG2-Expressing Tumor Cells. Int J Mol Sci. 2025 Jan 14; 26(2).
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Guan W, Cheng J, McClements DJ, Tu Z, Chen J, Ma D. Impact of 2,4-di-tert-butylphenol on pancreatic lipase activity in emulsions: Multispectral, molecular docking, and in vitro digestion analysis. Food Chem. 2025 Apr 01; 470:142730.
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Bisht P, Bhattacharya A, Pal A, Singh R, Verma SK. Design and synthesis of novel 3,7-dihydro-1H-purine-2,6-diones as DPP-4 inhibitors: An in silico, in vitro and in vivo approach. Eur J Med Chem. 2025 Feb 05; 283:117160.
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Raviranga NGH, Ayinla M, Perera HA, Qi Y, Yan M, Ramstr?m O. Antimicrobial Potency of Nor-Pyochelin Analogues and Their Cation Complexes against Multidrug-Resistant Pathogens. ACS Infect Dis. 2024 Nov 08; 10(11):3842-3852.