 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 | 14 | 26 | | 2013 | 15 | 3 | 18 | | 2014 | 11 | 7 | 18 | | 2015 | 12 | 5 | 17 | | 2016 | 5 | 7 | 12 | | 2017 | 7 | 8 | 15 | | 2018 | 9 | 15 | 24 | | 2019 | 3 | 3 | 6 |
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Below are the most recent publications written about "Molecular Dynamics Simulation" by people in Profiles.
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Suh D, Jo S, Jiang W, Chipot C, Roux B. String Method for Protein-Protein Binding Free-Energy Calculations. J Chem Theory Comput. 2019 Nov 12; 15(11):5829-5844.
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Koirala D, Shao Y, Koldobskaya Y, Fuller JR, Watkins AM, Shelke SA, Pilipenko EV, Das R, Rice PA, Piccirilli JA. A conserved RNA structural motif for organizing topology within picornaviral internal ribosome entry sites. Nat Commun. 2019 08 09; 10(1):3629.
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Basak S, Gicheru Y, Kapoor A, Mayer ML, Filizola M, Chakrapani S. Molecular mechanism of setron-mediated inhibition of full-length 5-HT3A receptor. Nat Commun. 2019 07 19; 10(1):3225.
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Berntsson O, Rodriguez R, Henry L, Panman MR, Hughes AJ, Einholz C, Weber S, Ihalainen JA, Henning R, Kosheleva I, Schleicher E, Westenhoff S. Photoactivation of Drosophila melanogaster cryptochrome through sequential conformational transitions. Sci Adv. 2019 07; 5(7):eaaw1531.
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Roos K, Wu C, Damm W, Reboul M, Stevenson JM, Lu C, Dahlgren MK, Mondal S, Chen W, Wang L, Abel R, Friesner RA, Harder ED. OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules. J Chem Theory Comput. 2019 Mar 12; 15(3):1863-1874.
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Lin X, Kulkarni P, Bocci F, Schafer NP, Roy S, Tsai MY, He Y, Chen Y, Rajagopalan K, Mooney SM, Zeng Y, Weninger K, Grishaev A, Onuchic JN, Levine H, Wolynes PG, Salgia R, Rangarajan G, Uversky V, Orban J, Jolly MK. Structural and Dynamical Order of a Disordered Protein: Molecular Insights into Conformational Switching of PAGE4 at the Systems Level. Biomolecules. 2019 02 22; 9(2).
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Lee J, Patel DS, Ståhle J, Park SJ, Kern NR, Kim S, Lee J, Cheng X, Valvano MA, Holst O, Knirel YA, Qi Y, Jo S, Klauda JB, Widmalm G, Im W. CHARMM-GUI Membrane Builder for Complex Biological Membrane Simulations with Glycolipids and Lipoglycans. J Chem Theory Comput. 2019 Jan 08; 15(1):775-786.
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Jumper JM, Faruk NF, Freed KF, Sosnick TR. Trajectory-based training enables protein simulations with accurate folding and Boltzmann ensembles in cpu-hours. PLoS Comput Biol. 2018 12; 14(12):e1006578.
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Jumper JM, Faruk NF, Freed KF, Sosnick TR. Accurate calculation of side chain packing and free energy with applications to protein molecular dynamics. PLoS Comput Biol. 2018 12; 14(12):e1006342.
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Prakash P, Litwin D, Liang H, Sarkar-Banerjee S, Dolino D, Zhou Y, Hancock JF, Jayaraman V, Gorfe AA. Dynamics of Membrane-Bound G12V-KRAS from Simulations and Single-Molecule FRET in Native Nanodiscs. Biophys J. 2019 01 22; 116(2):179-183.
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