 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 G02.575.750 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 UAMS Profiles 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 |
|---|
| 2023 | 0 | 1 | 1 | | 2022 | 0 | 1 | 1 | | 2020 | 2 | 1 | 3 | | 2019 | 1 | 2 | 3 | | 2018 | 0 | 2 | 2 | | 2017 | 0 | 1 | 1 | | 2015 | 1 | 0 | 1 | | 2014 | 1 | 1 | 2 | | 2013 | 0 | 3 | 3 | | 2012 | 1 | 0 | 1 | | 2011 | 1 | 1 | 2 |
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Below are the most recent publications written about "Molecular Dynamics Simulation" by people in Profiles over the past ten years.
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Anishkin A, Adepu KK, Bhandari D, Adams SH, Chintapalli SV. Computational Analysis Reveals Unique Binding Patterns of Oxygenated and Deoxygenated Myoglobin to the Outer Mitochondrial Membrane. Biomolecules. 2023 07 17; 13(7).
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Adepu KK, Kachhap S, Bhandari D, Anishkin A, Chintapalli SV. Computational insights on molecular interactions of acifran with GPR109A and GPR109B. J Mol Model. 2022 Jul 28; 28(8):237.
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Schnetler R, Fanucchi S, Moldoveanu T, Koorsen G. Linker Histone H1.2 Directly Activates BAK through the K/RVVKP Motif on the C-Terminal Domain. Biochemistry. 2020 09 15; 59(36):3332-3346.
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Drew ED, Janes RW. PDBMD2CD: providing predicted protein circular dichroism spectra from multiple molecular dynamics-generated protein structures. Nucleic Acids Res. 2020 07 02; 48(W1):W17-W24.
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Balasubramaniam M, Lakkaniga NR, Dera AA, Fayi MA, Abohashrh M, Ahmad I, Chandramoorthy HC, Nalini G, Rajagopalan P. FCX-146, a potent allosteric inhibitor of Akt kinase in cancer cells: Lead optimization of the second-generation arylidene indanone scaffold. Biotechnol Appl Biochem. 2021 Feb; 68(1):82-91.
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Lakkaniga NR, Balasubramaniam M, Zhang S, Frett B, Li HY. Structural Characterization of the Aurora Kinase B "DFG-flip" Using Metadynamics. AAPS J. 2019 12 18; 22(1):14.
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Juvvadi PR, Fox D, Bobay BG, Hoy MJ, Gobeil SMC, Venters RA, Chang Z, Lin JJ, Averette AF, Cole DC, Barrington BC, Wheaton JD, Ciofani M, Trzoss M, Li X, Lee SC, Chen YL, Mutz M, Spicer LD, Schumacher MA, Heitman J, Steinbach WJ. Harnessing calcineurin-FK506-FKBP12 crystal structures from invasive fungal pathogens to develop antifungal agents. Nat Commun. 2019 09 19; 10(1):4275.
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Lee T, Christov PP, Shaw S, Tarr JC, Zhao B, Veerasamy N, Jeon KO, Mills JJ, Bian Z, Sensintaffar JL, Arnold AL, Fogarty SA, Perry E, Ramsey HE, Cook RS, Hollingshead M, Davis Millin M, Lee KM, Koss B, Budhraja A, Opferman JT, Kim K, Arteaga CL, Moore WJ, Olejniczak ET, Savona MR, Fesik SW. Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer. J Med Chem. 2019 04 25; 62(8):3971-3988.
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Chintapalli SV, Anishkin A, Adams SH. Exploring the entry route of palmitic acid and palmitoylcarnitine into myoglobin. Arch Biochem Biophys. 2018 10 01; 655:56-66.
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Hong WC, Wasko MJ, Wilkinson DS, Hiranita T, Li L, Hayashi S, Snell DB, Madura JD, Surratt CK, Katz JL. Dopamine Transporter Dynamics of N-Substituted Benztropine Analogs with Atypical Behavioral Effects. J Pharmacol Exp Ther. 2018 09; 366(3):527-540.
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Uchida T, Wakasugi M, Kitamura T, Yamamoto T, Asakura M, Fujiwara R, Itoh T, Fujii H, Hirono S. Exploration of DPP-IV inhibitors with a novel scaffold by multistep in silico screening. J Mol Graph Model. 2018 01; 79:254-263.
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Ayyadevara S, Balasubramaniam M, Kakraba S, Alla R, Mehta JL, Shmookler Reis RJ. Aspirin-Mediated Acetylation Protects Against Multiple Neurodegenerative Pathologies by Impeding Protein Aggregation. Antioxid Redox Signal. 2017 Dec 10; 27(17):1383-1396.
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Saha S, Murali R, Pashov A, Kieber-Emmons T. The Potential Role of Solvation in Antibody Recognition of the Lewis Y Antigen. Monoclon Antib Immunodiagn Immunother. 2015 Oct; 34(5):295-302.
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Chintapalli SV, Bhardwaj G, Patel R, Shah N, Patterson RL, van Rossum DB, Anishkin A, Adams SH. Molecular dynamic simulations reveal the structural determinants of Fatty Acid binding to oxy-myoglobin. PLoS One. 2015; 10(6):e0128496.
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Ayyadevara S, Balasubramaniam M, Gao Y, Yu LR, Alla R, Shmookler Reis R. Proteins in aggregates functionally impact multiple neurodegenerative disease models by forming proteasome-blocking complexes. Aging Cell. 2015 Feb; 14(1):35-48.
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Levy JW, Hartman JH, Perry MD, Miller GP. Structural basis for cooperative binding of azoles to CYP2E1 as interpreted through guided molecular dynamics simulations. J Mol Graph Model. 2015 Mar; 56:43-52.
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