 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 | 17 | 20 | | 2020 | 1 | 10 | 11 | | 2021 | 1 | 9 | 10 | | 2022 | 4 | 4 | 8 | | 2023 | 2 | 2 | 4 | | 2024 | 5 | 4 | 9 | | 2025 | 1 | 8 | 9 | | 2026 | 0 | 6 | 6 |
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Below are the most recent publications written about "Molecular Dynamics Simulation" by people in Profiles.
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Kroft CW, Krall JB, Warchol M, Welty R, Herbert A, Henen MA, Vögeli B. Za and Zß domains of ADAR1 and ZBP1 bind G-quadruplexes with nanomolar affinities, establishing Zß as a G-quadruplex-specific domain. Nucleic Acids Res. 2026 Apr 23; 54(8).
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Wang L, Alibay I, Behara PK, Boothroyd S, Cavender CE, Horton JT, McIsaac AR, Mitchell A, Morales B, Thompson MW, Wagner JR, Westbrook BR, Bayly CI, Chodera JD, Cole DJ, Eastwood JRB, Shirts MR, Mobley DL. Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model. J Chem Theory Comput. 2026 May 12; 22(9):4507-4531.
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Manna P, Hix MA, Mukherjee S, Walker AR, Jimenez R. Dark-State-Mediated Photobleaching in mCherry-Based Red Fluorescent Proteins. J Phys Chem Lett. 2026 Mar 26; 17(12):3596-3604.
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Meena S, Fatima F, Qais FA, Ramachandran S. Computational screening of natural plant and marine compounds as potential inhibitors of Mycobacterium tuberculosis dihydrodipicolinate synthase. Comput Biol Chem. 2026 Jun; 122:108936.
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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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