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
|
| MeSH Number(s) |
E05.599.595.500 G02.111.570.895 L01.224.160.500
|
| 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
|
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 |
|---|
| 2000 | 1 | 0 | 1 |
| 2010 | 2 | 7 | 9 |
| 2011 | 4 | 9 | 13 |
| 2012 | 4 | 6 | 10 |
| 2013 | 4 | 3 | 7 |
| 2014 | 3 | 11 | 14 |
| 2015 | 3 | 4 | 7 |
| 2016 | 4 | 5 | 9 |
| 2017 | 2 | 6 | 8 |
| 2018 | 4 | 3 | 7 |
| 2019 | 2 | 8 | 10 |
| 2020 | 3 | 4 | 7 |
| 2021 | 5 | 3 | 8 |
| 2022 | 0 | 6 | 6 |
| 2023 | 1 | 1 | 2 |
| 2024 | 0 | 3 | 3 |
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Below are the most recent publications written about "Molecular Dynamics Simulation" by people in Profiles.
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Holmes J, Islam SM, Milligan KA. Exploring Cannabinoids as Potential Inhibitors of SARS-CoV-2 Papain-like Protease: Insights from Computational Analysis and Molecular Dynamics Simulations. Viruses. 2024 May 30; 16(6).
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Roberts CF, Cao Y, Im W, Nichols RA, Lukas RJ, George AA. Neuroprotective amyloid ? N-terminal peptides differentially alter human a7- and a7?2-nicotinic acetylcholine (nACh) receptor single-channel properties. Br J Pharmacol. 2024 Sep; 181(17):3172-3191.
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Yadav A, Vukovic L, Narayan M. An Atomic and Molecular Insight into How PFOA Reduces a-Helicity, Compromises Substrate Binding, and Creates Binding Pockets in a Model Globular Protein. J Am Chem Soc. 2024 May 08; 146(18):12766-12777.
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Dutta A, Sepehri A, Lazaridis T. Putative Pore Structures of Amyloid ? 25-35 in Lipid Bilayers. Biochemistry. 2023 09 05; 62(17):2549-2558.
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Samanta PN, Majumdar D, Leszczynski J. Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism. J Chem Inf Model. 2023 06 12; 63(11):3404-3422.
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Sepehri A, Lazaridis T. Putative Structures of Membrane-Embedded Amyloid ? Oligomers. ACS Chem Neurosci. 2023 01 04; 14(1):99-110.
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Lazaridis T. Molecular origins of asymmetric proton conduction in the influenza M2 channel. Biophys J. 2023 01 03; 122(1):90-98.
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Ovchynnykova O, Kapusta K, Sizochenko N, Sukhyy KM, Kolodziejczyk W, Hill GA, Saloni J. Homology Modeling and Molecular Dynamics-Driven Search for Natural Inhibitors That Universally Target Receptor-Binding Domain of Spike Glycoprotein in SARS-CoV-2 Variants. Molecules. 2022 Oct 28; 27(21).
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Sinyani A, Idowu K, Shunmugam L, Kumalo HM, Khan R. A molecular dynamics perspective into estrogen receptor inhibition by selective flavonoids as alternative therapeutic options. J Biomol Struct Dyn. 2023 06; 41(9):4093-4105.
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Kumar V, Kar S, De P, Roy K, Leszczynski J. Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study. SAR QSAR Environ Res. 2022 May; 33(5):357-386.