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 79 publications over 16 distinct years, with a maximum of 8 publications in 2020

To see the data from this visualization as text, click here.

Year	Major Topic	Minor Topic	Total
2010	3	4	7
2011	2	1	3
2012	3	2	5
2013	2	4	6
2014	0	6	6
2015	0	6	6
2016	3	2	5
2017	5	2	7
2018	2	5	7
2019	1	4	5
2020	0	8	8
2021	1	3	4
2022	0	3	3
2023	2	1	3
2024	1	1	2
2025	0	2	2

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

Golovin AV, Panteleev S, Zlobin AS, Anikeeva N, Smirnov I, Gabibov A, Sykulev Y. The role of peptide conformation presented by MHC in the induction of TCR triggering. Biophys J. 2025 Apr 01; 124(7):1073-1084.

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Yang DB, Zhang T, Blum JE, Kloxin CJ, Pochan DJ, Saven JG. Complementary Peptide Interactions Support the Ultra-Rigidity of Polymers of De Novo Designed Click-Functionalized Bundlemers. J Phys Chem B. 2025 Feb 06; 129(5):1462-1474.

View in: PubMed
Lantz C, Xi Z, Rider RL, Walker TE, Hebert M, Russell DH. Temperature-Dependent Trimethylamine N-Oxide Induced the Formation of Substance P Dimers. J Phys Chem B. 2024 Nov 21; 128(46):11369-11378.

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Imam IA, Al Adawi S, Liu X, Ellingson S, Brainson CF, Moseley HNB, Zinner R, Zhang S, Shao Q. L858R/L718Q and L858R/L792H Mutations of EGFR Inducing Resistance Against Osimertinib by Forming Additional Hydrogen Bonds. Proteins. 2025 Mar; 93(3):673-683.

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Britton D, Christians LF, Liu C, Legocki J, Xiao Y, Meleties M, Yang L, Cammer M, Jia S, Zhang Z, Mahmoudinobar F, Kowalski Z, Renfrew PD, Bonneau R, Pochan DJ, Pak AJ, Montclare JK. Computational Prediction of Coiled-Coil Protein Gelation Dynamics and Structure. Biomacromolecules. 2024 01 08; 25(1):258-271.

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Douaki A, Stuber A, Hengsteler J, Momotenko D, Rogers DM, Rocchia W, Hirst JD, Nakatsuka N, Garoli D. Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets. Chem Commun (Camb). 2023 Dec 12; 59(99):14713-14716.

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Zadorozhnyi R, Gronenborn AM, Polenova T. Integrative approaches for characterizing protein dynamics: NMR, CryoEM, and computer simulations. Curr Opin Struct Biol. 2024 02; 84:102736.

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Jiang S, Apsokardu MJ, Liu YR, Wang CY, Huang T, Johnston MV. Ion formation mechanism of cortisone molecules and clusters in charged nanodroplets. Phys Chem Chem Phys. 2022 Nov 23; 24(45):28047-28054.

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Chi G, Liang Q, Sridhar A, Cowgill JB, Sader K, Radjainia M, Qian P, Castro-Hartmann P, Venkaya S, Singh NK, McKinley G, Fernandez-Cid A, Mukhopadhyay SMM, Burgess-Brown NA, Delemotte L, Covarrubias M, D?rr KL. Cryo-EM structure of the human Kv3.1 channel reveals gating control by the cytoplasmic T1 domain. Nat Commun. 2022 07 15; 13(1):4087.

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Guo R, Sinha NJ, Misra R, Tang Y, Langenstein M, Kim K, Fagan JA, Kloxin CJ, Jensen G, Pochan DJ, Saven JG. Computational Design of Homotetrameric Peptide Bundle Variants Spanning a Wide Range of Charge States. Biomacromolecules. 2022 04 11; 23(4):1652-1661.

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