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 95 publications over 16 distinct years, with a maximum of 11 publications in 2020

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	11	11
2021	3	6	9
2022	0	2	2
2024	3	2	5
2025	2	6	8
2026	1	5	6

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

Aparicio D, Ortigosa JR, Guay KP, Williams RV, Lannot JO, Zong G, Comino N, Rodríguez JF, Wang LX, Martí MA, Roversi P, Hebert DN, Gierasch LM, Modenutti CP, Guerin ME. Structural basis of glycoprotein recognition by the human folding sensor UDP-glucose:glycoprotein glucosyltransferase. Proc Natl Acad Sci U S A. 2026 Nov 03; 123(44):e2621329123.

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Paudel P, Regmi KP, Kim KH, Pardhe BD, Oh TJ. Divergent roles of active-site and access-channel residues in controlling regioselectivity and catalytic efficiency in CYP154C10. Bioorg Chem. 2026 Sep 15; 180:110132.

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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.

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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).

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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.

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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 05; 144:109279.

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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.

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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.

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Nguyen BV, Özden 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.

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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.

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