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.
A computer simulation developed to study the motion of molecules over a period of time.
Descriptor ID |
D056004
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MeSH Number(s) |
E05.599.595.500 G02.111.570.895 L01.224.160.500
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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
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Below are MeSH descriptors whose meaning is more general than "Molecular Dynamics Simulation".
Below are MeSH descriptors whose meaning is more specific than "Molecular Dynamics Simulation".
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.
To see the data from this visualization as text,
click here.
Year | Major Topic | Minor Topic | Total |
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2000 | 1 | 0 | 1 |
2010 | 2 | 7 | 9 |
2011 | 4 | 9 | 13 |
2012 | 4 | 6 | 10 |
2013 | 3 | 3 | 6 |
2014 | 3 | 10 | 13 |
2015 | 2 | 4 | 6 |
2016 | 3 | 3 | 6 |
2017 | 2 | 6 | 8 |
2018 | 4 | 3 | 7 |
2019 | 1 | 7 | 8 |
2020 | 3 | 4 | 7 |
2021 | 3 | 3 | 6 |
2022 | 0 | 4 | 4 |
2023 | 1 | 1 | 2 |
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Below are the most recent publications written about "Molecular Dynamics Simulation" by people in Profiles.
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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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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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Ovchynnykova O, Kapusta K, Sizochenko N, Sukhyy KM, Kolodziejczyk W, Hill GA, Saloni J. Homology Modeling and Molecular Dynamics-Driven Search for Natural Inhibitors That Universally Target Receptor-Binding Domain of Spike Glycoprotein in SARS-CoV-2 Variants. Molecules. 2022 Oct 28; 27(21).
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Kumar V, Kar S, De P, Roy K, Leszczynski J. Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study. SAR QSAR Environ Res. 2022 May; 33(5):357-386.
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Gay MD, Cao H, Shivapurkar N, Dakshanamurthy S, Kallakury B, Tucker RD, Kwagyan J, Smith JP. Proglumide Reverses Nonalcoholic Steatohepatitis by Interaction with the Farnesoid X Receptor and Altering the Microbiome. Int J Mol Sci. 2022 Feb 08; 23(3).
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Khan MI, Baig MH, Mondal T, Alorabi M, Sharma T, Dong JJ, Cho JY. Impact of the Double Mutants on Spike Protein of SARS-CoV-2 B.1.617 Lineage on the Human ACE2 Receptor Binding: A Structural Insight. Viruses. 2021 11 17; 13(11).
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Tarasova E, Okimoto N, Feng S, Nerukh D, Khayat R, Taiji M. Constant pH molecular dynamics of porcine circovirus 2 capsid protein reveals a mechanism for capsid assembly. Phys Chem Chem Phys. 2021 Nov 10; 23(43):24617-24626.
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Sun S, Karki C, Aguilera J, Lopez Hernandez AE, Sun J, Li L. Computational Study on the Function of Palmitoylation on the Envelope Protein in SARS-CoV-2. J Chem Theory Comput. 2021 Oct 12; 17(10):6483-6490.
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Toro TB, Swanier JS, Bezue JA, Broussard CG, Watt TJ. Lysine Deacetylase Substrate Selectivity: A Dynamic Ionic Interaction Specific to KDAC8. Biochemistry. 2021 08 24; 60(33):2524-2536.