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 91 publications over 16 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	3	3
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	2	6	8
2026	1	3	4

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

Richardson JD, Rotello VM, Van Lehn RC. Mechanistic insights into hydrophobicity-dependent antimicrobial selectivity of quaternary ammonium poly(oxanorborneneimide) polymers using coarse-grained simulations. Soft Matter. 2026 May 20; 22(19):3488-3505.

View in: PubMed
Weiss GJ, Loftus JC, Mallery DW, Tran NL. Structure-guided identification and biological evaluation of reversible EGFR C797S inhibitors. Sci Rep. 2026 May 04; 16(1).

View in: PubMed
Sugiki T, Yoshida T, Tsukamoto M, Miyanishi K, Kagawa A, Miura N, Ura T, Fukazawa J, Hatanaka Y, Murata T, Fujiwara T, Kitagawa M, Morita Y, Sakai-Kato K, Takakusagi Y, Tanaka N, Negoro M. Investigation of the functional hot-spot residues of an enzyme by real-time monitoring of the enzymatic reaction using NMR and computational approaches. Sci Rep. 2026 Jan 13; 16(1):5896.

View in: PubMed
Raza M, Haspel N, Sharma A, Choi SH, De Luna X, Evans JJ. Evaluation of CendR peptides mined from protein databases as potential inhibitors of neuropilin-1 using an in-silico molecular modeling approach. J Mol Graph Model. 2026 May; 144:109279.

View in: PubMed
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
Intravaia LE, Shaqra AM, Pirhadi S, Popko N, Kurt Yilmaz N, Schiffer CA. Predicting the Impact of Drug Resistance Mutations on Inhibitor Potency with Molecular Dynamics and Machine Learning. J Phys Chem B. 2025 10 30; 129(43):11128-11140.

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
Webb J, Liew JJM, Gnann AD, Ilkhani K, Patterson M, Paul S, For?s M, Jim?nez G, Veraksa A, Dowling DP. Molecular basis of DNA recognition by the HMG-box-C1 module of capicua. Structure. 2025 Dec 04; 33(12):2109-2121.e5.

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

People

Explore

Similar Concepts

Top Journals