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 47 publications over 16 distinct years, with a maximum of 7 publications in 2020

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

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

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

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 02 06; 129(5):1462-1474.

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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 11 21; 128(46):11369-11378.

View in: PubMed
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.

View in: PubMed
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.

View in: PubMed
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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Maluchenko NV, Nilov DK, Pushkarev SV, Kotova EY, Gerasimova NS, Kirpichnikov MP, Langelier MF, Pascal JM, Akhtar MS, Feofanov AV, Studitsky VM. Mechanisms of Nucleosome Reorganization by PARP1. Int J Mol Sci. 2021 Nov 09; 22(22).

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Sivapragasam S, Stark B, Albrecht AV, Bohm KA, Mao P, Emehiser RG, Roberts SA, Hrdlicka PJ, Poon GMK, Wyrick JJ. CTCF binding modulates UV damage formation to promote mutation hot spots in melanoma. EMBO J. 2021 10 18; 40(20):e107795.

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Xu C, Fischer DK, Rankovic S, Li W, Dick RA, Runge B, Zadorozhnyi R, Ahn J, Aiken C, Polenova T, Engelman AN, Ambrose Z, Rousso I, Perilla JR. Permeability of the HIV-1 capsid to metabolites modulates viral DNA synthesis. PLoS Biol. 2020 12; 18(12):e3001015.

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Komolov KE, Sulon SM, Bhardwaj A, van Keulen SC, Duc NM, Laurinavichyute DK, Lou HJ, Turk BE, Chung KY, Dror RO, Benovic JL. Structure of a GRK5-Calmodulin Complex Reveals Molecular Mechanism of GRK Activation and Substrate Targeting. Mol Cell. 2021 01 21; 81(2):323-339.e11.

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