 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 G02.575.750 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 | 1 | 0 | 1 | | 2009 | 0 | 1 | 1 | | 2010 | 7 | 3 | 10 | | 2011 | 8 | 7 | 15 | | 2012 | 12 | 15 | 27 | | 2013 | 16 | 3 | 19 | | 2014 | 10 | 7 | 17 | | 2015 | 13 | 9 | 22 | | 2016 | 6 | 7 | 13 | | 2017 | 7 | 8 | 15 | | 2018 | 9 | 15 | 24 | | 2019 | 5 | 4 | 9 | | 2020 | 4 | 12 | 16 | | 2021 | 3 | 11 | 14 |
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Below are the most recent publications written about "Molecular Dynamics Simulation" by people in Profiles.
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Xu J, Zhao L, Peng S, Chu H, Liang R, Tian M, Connell PP, Li G, Chen C, Wang HW. Mechanisms of distinctive mismatch tolerance between Rad51 and Dmc1 in homologous recombination. Nucleic Acids Res. 2021 12 16; 49(22):13135-13149.
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Kognole AA, Lee J, Park SJ, Jo S, Chatterjee P, Lemkul JA, Huang J, MacKerell AD, Im W. CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field. J Comput Chem. 2022 02 15; 43(5):359-375.
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Pan M, Wright WC, Chapple RH, Zubair A, Sandhu M, Batchelder JE, Huddle BC, Low J, Blankenship KB, Wang Y, Gordon B, Archer P, Brady SW, Natarajan S, Posgai MJ, Schuetz J, Miller D, Kalathur R, Chen S, Connelly JP, Babu MM, Dyer MA, Pruett-Miller SM, Freeman BB, Chen T, Godley LA, Blanchard SC, Stewart E, Easton J, Geeleher P. The chemotherapeutic CX-5461 primarily targets TOP2B and exhibits selective activity in high-risk neuroblastoma. Nat Commun. 2021 11 09; 12(1):6468.
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Busto-Moner L, Feng CJ, Antoszewski A, Tokmakoff A, Dinner AR. Structural Ensemble of the Insulin Monomer. Biochemistry. 2021 10 26; 60(42):3125-3136.
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Gupta Y, Kumar S, Zak SE, Jones KA, Upadhyay C, Sharma N, Azizi SA, Kathayat RS. Antiviral evaluation of hydroxyethylamine analogs: Inhibitors of SARS-CoV-2 main protease (3CLpro), a virtual screening and simulation approach. Bioorg Med Chem. 2021 10 01; 47:116393.
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Song KC, Molina AV, Chen R, Gagnon IA, Koh YH, Roux B, Sosnick TR. Folding and misfolding of potassium channel monomers during assembly and tetramerization. Proc Natl Acad Sci U S A. 2021 08 24; 118(34).
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Li J, Shen R, Rohaim A, Mendoza Uriarte R, Fajer M, Perozo E, Roux B. Computational study of non-conductive selectivity filter conformations and C-type inactivation in a voltage-dependent potassium channel. J Gen Physiol. 2021 09 06; 153(9).
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Pan T, Dan Y, Guo D, Jiang J, Ran D, Zhang L, Tian B, Yuan J, Yu Y, Gan Z. Discovery of 2,4-pyrimidinediamine derivatives as potent dual inhibitors of ALK and HDAC. Eur J Med Chem. 2021 Nov 15; 224:113672.
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Zhao R, Dai H, Arias RJ, De Blas GA, Orta G, Pavarotti MA, Shen R, Perozo E, Mayorga LS, Darszon A, Goldstein SAN. Direct activation of the proton channel by albumin leads to human sperm capacitation and sustained release of inflammatory mediators by neutrophils. Nat Commun. 2021 06 22; 12(1):3855.
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Natesh SR, Hummels AR, Sachleben JR, Sosnick TR, Freed KF, Douglas JF, Meredith SC, Haddadian EJ. Molecular dynamics study of water channels in natural and synthetic amyloid-ß fibrils. J Chem Phys. 2021 Jun 21; 154(23):235102.
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