Results 251 to 260 of about 7,568,994 (301)

In silico discovery of CETP inhibitors from ZINC15 compounds using docking, ADMET filtering, and molecular dynamics simulations. [PDF]

Res Pharm Sci
Mohammadi K, Nejabat M, Mirabi F, Sahebkar A, Hadizadeh F.   +4 more
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Molecular dynamics simulation

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Molecular dynamics simulations

Current Opinion in Structural Biology, 2002
Molecular dynamics simulations have become a standard tool for the investigation of biomolecules. Simulations are performed of ever bigger systems using more realistic boundary conditions and better sampling due to longer sampling times. Recently, realistic simulations of systems as complex as transmembrane channels have become feasible.
Chris Oostenbrink, Tomáš Hansson
exaly   +5 more sources

Molecular dynamics simulation and steered molecular dynamics simulation on irisin dimers

Journal of Molecular Modeling, 2018
Irisin is found closely associated with promoting the browning of beige fat cells in white adipose tissue. The crystal structure reveals that irisin forms a continuous inter-subunit β-sheet dimer. Here, molecular dynamics (MD) simulation and steered molecular dynamics (SMD) simulation were performed to investigate the dissociation process and the ...
Qi, Gao, Chao, Lu, Xiao-Wen, Wang, Jun-Wei, Zhang, Youtao, Song, You-Lin, Xue   +5 more
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Molecular dynamics simulation and visualization

1999 IEEE International Conference on Information Visualization (Cat. No. PR00210), 2003
We have developed atomic-scale material models capable of simulating melting, crystallization and amorphization. These models feature molecular dynamics governed by Langevin equations of motion in which particles interact through attractive covalent forces and short-range repulsion forces.
Roman Durikovic, Teruaki Motooka
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Molecular Dynamics Simulation of Colchicinoids

Journal of Biomolecular Structure and Dynamics, 1998
Colchicine, a tricyclic alkaloid, has a remarkable range of biological activities. It binds with tubulin and prevents the formation of microtubules. This compound consists of a six membered aromatic ring (A ring), a seven membered troponoid ring (C ring) and another seven membered aliphatic ring (B ring).
A K, Bothra, S, Roy, B, Bhattacharyya, C, Mukhopadhyay   +3 more
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Molecular Dynamics simulation of the microregion

International Journal of Thermal Sciences, 2012
As evaporation occurs in microchannels, most heat transfer takes place in the region where the evaporation meniscus is in contact with the channel wall. This microregion has been studied before, using continuum methods. Experimental results have shown the existence of this microregion but its internal structure can not be verified experimentally ...
Akker, van den, E.A.T., Frijns, A.J.H., Kunkelmann, C., Hilbers, P.A.J., Stephan, P., Steenhoven, van, A.A.   +5 more
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Molecular Dynamics Simulations of CYP2E1

Medicinal Chemistry, 2012
CYP2E1, as a member of the cytochrome P450s (CYPs) super-family, is in charge of six percent drug metabolism involving a diversity of drugs distinct in structures and chemical properties, such as alcohols, monocyclic compounds (e.g., acetaminophen, benzene, p-nitrophenol), bicyclic heterocycles (e.g., coumarin, caffeine) and even fatty acids.
Jue, Li, Dong-Qing, Wei, Jing-Fang, Wang, Zheng-Tian, Yu, Kuo-Chen, Chou   +4 more
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Visualization of Molecular Dynamics by Simulation

Annals of the New York Academy of Sciences, 2002
Abstract: The mechanism of formation of methane hydrate is investigated here at a molecular level. The key to whether or not methane hydrates can be formed is the stability of the hydrate structure. This paper deals with a computer simulation of methane hydrate type 1 formation by a molecular dynamics method and an accurate description of the crystal ...
Masahiro, Ota, Yingxia, Qi
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