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 |
|---|
| 2010 | 1 | 3 | 4 |
| 2011 | 1 | 2 | 3 |
| 2012 | 0 | 2 | 2 |
| 2013 | 1 | 2 | 3 |
| 2014 | 0 | 2 | 2 |
| 2015 | 1 | 2 | 3 |
| 2016 | 1 | 3 | 4 |
| 2017 | 16 | 45 | 61 |
| 2018 | 21 | 37 | 58 |
| 2019 | 9 | 15 | 24 |
| 2020 | 3 | 48 | 51 |
| 2021 | 4 | 51 | 55 |
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Below are the most recent publications written about "Molecular Dynamics Simulation" by people in Profiles.
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Discovery of a "Cocktail" of Potential SARS-COV-2 Main Protease Inhibitors through Virtual Screening of Known Chemical Components of Vitex negundo L. ("Lagundi"). Med Chem. 2022; 18(3):364-381.
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Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332. J Enzyme Inhib Med Chem. 2021 Dec; 36(1):1646-1650.
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Computational design of ultrashort peptide inhibitors of the receptor-binding domain of the SARS-CoV-2 S protein. Brief Bioinform. 2021 11 05; 22(6).
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Structure-based analyses of neutralization antibodies interacting with naturally occurring SARS-CoV-2 RBD variants. Cell Res. 2021 10; 31(10):1126-1129.
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In-silico strategies to combat COVID-19: A comprehensive review. Biotechnol Genet Eng Rev. 2021 Apr; 37(1):64-81.
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Sterically confined rearrangements of SARS-CoV-2 Spike protein control cell invasion. Elife. 2021 08 31; 10.
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Mechanical activation of spike fosters SARS-CoV-2 viral infection. Cell Res. 2021 10; 31(10):1047-1060.
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Effects of common mutations in the SARS-CoV-2 Spike RBD and its ligand, the human ACE2 receptor on binding affinity and kinetics. Elife. 2021 08 26; 10.
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Structures of SARS-CoV-2 B.1.351 neutralizing antibodies provide insights into cocktail design against concerning variants. Cell Res. 2021 10; 31(10):1130-1133.
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Key Interacting Residues between RBD of SARS-CoV-2 and ACE2 Receptor: Combination of Molecular Dynamics Simulation and Density Functional Calculation. J Chem Inf Model. 2021 09 27; 61(9):4425-4441.