 Molecular Dynamics Simulation
"Molecular Dynamics 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 developed to study the motion of molecules over a period of time.
| Descriptor ID |
D056004
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| MeSH Number(s) |
E05.599.595.500 G02.111.570.895 L01.224.160.500
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| Concept/Terms |
Molecular Dynamics Simulation- Molecular Dynamics Simulation
- Dynamics Simulation, Molecular
- Dynamics Simulations, Molecular
- Simulation, Molecular Dynamics
- Simulations, Molecular Dynamics
- Molecular Dynamics Simulations
Molecular Dynamics- Molecular Dynamics
- Dynamic, Molecular
- Dynamics, Molecular
- Molecular Dynamic
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Below are MeSH descriptors whose meaning is more general than "Molecular Dynamics Simulation".
Below are MeSH descriptors whose meaning is more specific than "Molecular Dynamics Simulation".
This graph shows the total number of publications written about "Molecular Dynamics Simulation" by people in this website by year, and whether "Molecular Dynamics 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 |
|---|
| 2007 | 0 | 1 | 1 | | 2010 | 4 | 8 | 12 | | 2011 | 6 | 7 | 13 | | 2012 | 9 | 6 | 15 | | 2013 | 6 | 12 | 18 | | 2014 | 3 | 14 | 17 | | 2015 | 5 | 11 | 16 | | 2016 | 9 | 13 | 22 | | 2017 | 6 | 9 | 15 | | 2018 | 6 | 9 | 15 | | 2019 | 3 | 16 | 19 | | 2020 | 1 | 10 | 11 | | 2021 | 1 | 8 | 9 | | 2022 | 4 | 4 | 8 | | 2023 | 2 | 2 | 4 | | 2024 | 5 | 4 | 9 | | 2025 | 1 | 8 | 9 | | 2026 | 0 | 2 | 2 |
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Below are the most recent publications written about "Molecular Dynamics Simulation" by people in Profiles.
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Fuchs HA, Peng Y, Ayyapan S, Rosas R, Zhang H, Panchenko AR, Musselman CA. G34R cancer mutation alters the conformational ensemble and dynamics of the histone H3.3 tails. Nucleic Acids Res. 2026 Jan 14; 54(2).
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Talley WRK, Bazan D, Majewski J, Kaltner H, Vander Zanden CM. Structure of Two Tandem-Repeat Galectin Proteins Binding a Model Glycolipid Membrane. J Mol Biol. 2026 Mar 01; 438(5):169638.
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Morgan RT, Motta S, Gil-Iturbe E, Bhattacharjee B, Anwar MT, Di Muccio G, Romagnoli A, Mishra B, Ashraf KU, Bang I, Di Marino D, Lowary TL, Quick M, Petrou VI, Stowell MHB, Nygaard R, Mancia F. Mechanistic snapshots of lipid-linked sugar transfer. Nat Commun. 2025 Dec 06; 16(1):11044.
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Saeb D, Lietzke EE, Fuchs DI, Aldrich EC, Bruce KD, Sprenger KG. The flexible stalk domain of sTREM2 modulates its interactions with brain-based phospholipids. Elife. 2025 Sep 10; 13.
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Sardar M, Ahmad N, Mushtaq M, Heinz H, Nur-E-Alam M, Ul-Haq Z. Unveiling Ligand-Induced Conformational Changes in Mutant AR-LBD: Molecular Dynamics Insights into the Androgen Receptor-Coactivator Mechanism. J Chem Inf Model. 2025 Sep 08; 65(17):9154-9176.
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Nguyen VT, Chandler C, Strang JE, Astridge DD, Reigan P. RiSKs in Computational Modeling of Isoform-Selective RSK Inhibitors. J Chem Inf Model. 2025 Aug 25; 65(16):8411-8425.
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Kumar A, Sakuraba S, Gaurav N, Selvam K, Kutateladze TG, Kono H. Mechanistic Insights into HP1a CSD Oligomerization and the Role of PxVxL Motif-Containing Proteins. J Chem Inf Model. 2025 Aug 25; 65(16):8768-8780.
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Schlinsog M, Sattasathuchana T, Xu P, Guidez EB, Gilson MK, Potter MJ, Gordon MS, Webb SP. Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima Algorithm. J Chem Theory Comput. 2025 Apr 22; 21(8):4236-4265.
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Lietzke EE, Saeb D, Aldrich EC, Bruce KD, Sprenger KG. Synergistic reduction in interfacial flexibility of TREM2R47H and ApoE4 may underlie AD pathology. Alzheimers Dement. 2025 Apr; 21(4):e70120.
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Kalita E, Panda M, Dhar S, Mehrotra S, Prajapati VK. Pharmacoinformatics-based screening and construction of a neutralizing anti-SARS-CoV-2 camelidae nanobody drug conjugate. Mol Divers. 2025 Dec; 29(6):5835-5853.
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