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 121 publications over 16 distinct years, with a maximum of 14 publications in 2014

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

Year	Major Topic	Minor Topic	Total
2000	1	0	1
2010	2	7	9
2011	4	9	13
2012	4	6	10
2013	4	3	7
2014	3	11	14
2015	3	4	7
2016	4	5	9
2017	2	6	8
2018	4	3	7
2019	2	8	10
2020	3	4	7
2021	5	3	8
2022	0	6	6
2023	1	1	2
2024	0	3	3

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

Wang Q, Huang N, Psaltis JB, Gahtani RM, Yan G, Lu D, Cahalan SR, Shi X, Copeland RL, Haddad BR, Martin MB. Activation of estrogen-related receptor ? by calcium and cadmium. Front Endocrinol (Lausanne). 2024; 15:1400022.

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Hwang W, Austin SL, Blondel A, Boittier ED, Boresch S, Buck M, Buckner J, Caflisch A, Chang HT, Cheng X, Choi YK, Chu JW, Crowley MF, Cui Q, Damjanovic A, Deng Y, Devereux M, Ding X, Feig MF, Gao J, Glowacki DR, Gonzales JE, Hamaneh MB, Harder ED, Hayes RL, Huang J, Huang Y, Hudson PS, Im W, Islam SM, Jiang W, Jones MR, K?ser S, Kearns FL, Kern NR, Klauda JB, Lazaridis T, Lee J, Lemkul JA, Liu X, Luo Y, MacKerell AD, Major DT, Meuwly M, Nam K, Nilsson L, Ovchinnikov V, Paci E, Park S, Pastor RW, Pittman AR, Post CB, Prasad S, Pu J, Qi Y, Rathinavelan T, Roe DR, Roux B, Rowley CN, Shen J, Simmonett AC, Sodt AJ, T?pfer K, Upadhyay M, van der Vaart A, Vazquez-Salazar LI, Venable RM, Warrensford LC, Woodcock HL, Wu Y, Brooks CL, Brooks BR, Karplus M. CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. J Phys Chem B. 2024 Oct 17; 128(41):9976-10042.

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Holmes J, Islam SM, Milligan KA. Exploring Cannabinoids as Potential Inhibitors of SARS-CoV-2 Papain-like Protease: Insights from Computational Analysis and Molecular Dynamics Simulations. Viruses. 2024 May 30; 16(6).

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Roberts CF, Cao Y, Im W, Nichols RA, Lukas RJ, George AA. Neuroprotective amyloid ? N-terminal peptides differentially alter human a7- and a7?2-nicotinic acetylcholine (nACh) receptor single-channel properties. Br J Pharmacol. 2024 Sep; 181(17):3172-3191.

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Yadav A, Vukovic L, Narayan M. An Atomic and Molecular Insight into How PFOA Reduces a-Helicity, Compromises Substrate Binding, and Creates Binding Pockets in a Model Globular Protein. J Am Chem Soc. 2024 May 08; 146(18):12766-12777.

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Sharma S, Takkella D, Vishwakarma J, Gavvala K. Spectroscopy and dynamics of beta-lactoglobulin complexed with rifampicin. J Biomol Struct Dyn. 2024; 42(24):13460-13473.

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Dutta A, Sepehri A, Lazaridis T. Putative Pore Structures of Amyloid ? 25-35 in Lipid Bilayers. Biochemistry. 2023 09 05; 62(17):2549-2558.

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Samanta PN, Majumdar D, Leszczynski J. Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism. J Chem Inf Model. 2023 06 12; 63(11):3404-3422.

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Sepehri A, Lazaridis T. Putative Structures of Membrane-Embedded Amyloid ? Oligomers. ACS Chem Neurosci. 2023 01 04; 14(1):99-110.

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Lazaridis T. Molecular origins of asymmetric proton conduction in the influenza M2 channel. Biophys J. 2023 01 03; 122(1):90-98.

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