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 | 2 | 1 | 3 |
| 2011 | 2 | 2 | 4 |
| 2012 | 0 | 4 | 4 |
| 2013 | 1 | 3 | 4 |
| 2014 | 0 | 2 | 2 |
| 2015 | 1 | 4 | 5 |
| 2016 | 1 | 5 | 6 |
| 2017 | 1 | 8 | 9 |
| 2018 | 2 | 7 | 9 |
| 2019 | 2 | 3 | 5 |
| 2020 | 0 | 10 | 10 |
| 2021 | 3 | 4 | 7 |
| 2022 | 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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Singh Y, Jaswal S, Singh S, Verma SK, Thareja S. Dual aromatase-steroid sulfatase inhibitors (DASI's) for the treatment of breast cancer: a structure guided ligand based designing approach. J Biomol Struct Dyn. 2023 12; 41(20):10604-10626.
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Karlsson E, Schnatwinkel J, Paissoni C, Andersson E, Herrmann C, Camilloni C, Jemth P. Disordered Regions Flanking the Binding Interface Modulate Affinity between CBP and NCOA. J Mol Biol. 2022 07 15; 434(13):167643.
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Lee PY, Singh O, Bermudez H, Matysiak S. Recovery of enzyme structure and activity following rehydration from ionic liquid. Phys Chem Chem Phys. 2022 May 04; 24(17):10365-10372.
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Nordquist EB, English CA, Clerico EM, Sherman W, Gierasch LM, Chen J. Physics-based modeling provides predictive understanding of selectively promiscuous substrate binding by Hsp70 chaperones. PLoS Comput Biol. 2021 11; 17(11):e1009567.
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Maben Z, Arya R, Georgiadis D, Stratikos E, Stern LJ. Conformational dynamics linked to domain closure and substrate binding explain the ERAP1 allosteric regulation mechanism. Nat Commun. 2021 09 06; 12(1):5302.
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Pajak J, Dill E, Reyes-Aldrete E, White MA, Kelch BA, Jardine PJ, Arya G, Morais MC. Atomistic basis of force generation, translocation, and coordination in a viral genome packaging motor. Nucleic Acids Res. 2021 06 21; 49(11):6474-6488.
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Leidner F, Kurt Yilmaz N, Schiffer CA. Deciphering Antifungal Drug Resistance in Pneumocystis jirovecii DHFR with Molecular Dynamics and Machine Learning. J Chem Inf Model. 2021 06 28; 61(6):2537-2541.
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Pajak J, Atz R, Hilbert BJ, Morais MC, Kelch BA, Jardine PJ, Arya G. Viral packaging ATPases utilize a glutamate switch to couple ATPase activity and DNA translocation. Proc Natl Acad Sci U S A. 2021 04 27; 118(17).
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Leidner F, Kurt Yilmaz N, Schiffer CA. Deciphering Complex Mechanisms of Resistance and Loss of Potency through Coupled Molecular Dynamics and Machine Learning. J Chem Theory Comput. 2021 Apr 13; 17(4):2054-2064.
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Lockbaum GJ, Henes M, Talledge N, Rusere LN, Kosovrasti K, Nalivaika EA, Somasundaran M, Ali A, Mansky LM, Kurt Yilmaz N, Schiffer CA. Inhibiting HTLV-1 Protease: A Viable Antiviral Target. ACS Chem Biol. 2021 03 19; 16(3):529-538.