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.

MeSH information

Definition | Details | More General Concepts | Related Concepts | More Specific Concepts

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".

Analytical, Diagnostic and Therapeutic Techniques and Equipment [E]
Investigative Techniques [E05]
Models, Theoretical [E05.599]
Models, Molecular [E05.599.595]
Molecular Dynamics Simulation [E05.599.595.500]
Biological Sciences [G]
Chemical Phenomena [G02]
Biochemical Phenomena [G02.111]
Molecular Structure [G02.111.570]
Molecular Dynamics Simulation [G02.111.570.895]
Information Science [L]
Information Science [L01]
Computing Methodologies [L01.224]
Computer Simulation [L01.224.160]
Molecular Dynamics Simulation [L01.224.160.500]

Below are MeSH descriptors whose meaning is related to "Molecular Dynamics Simulation".

Below are MeSH descriptors whose meaning is more specific than "Molecular Dynamics Simulation".

publications

Timeline | Most Recent

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.

Bar chart showing 84 publications over 15 distinct years, with a maximum of 9 publications in 2017 and 2020 and 2021

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	5	6
2014	0	2	2
2015	0	5	5
2016	1	5	6
2017	1	8	9
2018	1	7	8
2019	2	4	6
2020	0	9	9
2021	3	6	9
2022	0	2	2
2024	3	2	5
2025	1	5	6

Below are the most recent publications written about "Molecular Dynamics Simulation" by people in Profiles.

Pajak J, Landeck JT, Liu X, Anand K, Litvak S, Kelch BA. PCNA is a nucleotide exchange factor for the clamp loader ATPase complex. Proc Natl Acad Sci U S A. 2025 Nov 18; 122(46):e2518834122.

View in: PubMed
Nguyen BV, ?zden C, Dong K, Koc OC, Torres-Ocampo AP, Dziedzic N, Flaherty D, Huang J, Sankara S, Abromson NL, Tomchick DR, Fissore RA, Chen J, Garman SC, Stratton MM. A domain-swapped CaMKII conformation facilitates linker-mediated allosteric regulation. Nat Commun. 2025 Sep 26; 16(1):8461.

View in: PubMed
Zhu Q, Liu X, Pan W, Chen X, Zuo Y, Liu X, Xu Y, McClements DJ, Liu C. Fatty acid unsaturation regulates astaxanthin encapsulation in bile salt micelles: Insights into self-assembly mechanisms and molecular interactions. J Colloid Interface Sci. 2026 Feb; 703(Pt 1):139057.

View in: PubMed
Paudel P, Regmi KP, Kim KH, Oh TJ. Discovery of a novel CYP107E41 from Streptoalloteichus sp. KCCM40925 for advancing steroid hydroxylation catalysis. Arch Biochem Biophys. 2025 Nov; 773:110595.

View in: PubMed
Hinostroza F, Albornoz-Mu?oz S, Vergara S, Urra G, Araya-Dur?n I, Fissore RA, Gonz?lez-Nilo FD, Bustos D, Carvacho I. Structural Implications of H233L and H398P Mutations in Phospholipase C?: A Full-Atom Molecular Dynamics Study on Infertility-Associated Dysfunctions. Int J Mol Sci. 2025 May 14; 26(10).

View in: PubMed
Durham ND, Jain A, Howard A, Luban J, Munro JB. Molecular basis for the increased fusion activity of the Ebola virus glycoprotein epidemic variant A82V: Insights from simulations and experiments. Cell Rep. 2025 Apr 22; 44(4):115521.

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Huang Z, Wang Y, McClements DJ, Dong R, Wang Y, Wang Q, Liu H, Yu Q, Xie J, Chen Y. Investigation of the interaction mechanism of citrus pectin-polyphenol-protein complex. Food Chem. 2025 Mar 15; 468:142419.

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Wang X, Chen Y, McClements DJ, Peng D, Chen H, Xu S, Deng Q, Geng F. Regulation of Microlocalization of Antioxidants by Surfactant Micelles in Oil-in-Water Emulsions. J Agric Food Chem. 2024 Nov 13; 72(45):25306-25318.

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Mackness BC, Morgan BR, Deveau LM, Kathuria SV, Zitzewitz JA, Massi F. A Hydrophobic Core Stabilizes the Residual Structure in the RRM2 Intermediate State of the ALS-linked Protein TDP-43. J Mol Biol. 2024 Nov 15; 436(22):168823.

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Conte M, Abraham A, Esposito A, Yang L, Gibcus JH, Parsi KM, Vercellone F, Fontana A, Di Pierno F, Dekker J, Nicodemi M. Polymer Physics Models Reveal Structural Folding Features of Single-Molecule Gene Chromatin Conformations. Int J Mol Sci. 2024 Sep 23; 25(18).

View in: PubMed

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