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Challenges in Large-Scale Molecular Simulations of Intracellular Environments

✍ Scribed by Elcock, Adrian H.


Book ID
119207947
Publisher
Biophysical Society
Year
2011
Tongue
English
Weight
77 KB
Volume
100
Category
Article
ISSN
0006-3495

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Thermodynamic properties of MgSiO3perovs
✍ BjΓΆrn Winkler; Martin T. Dove πŸ“‚ Article πŸ“… 1992 πŸ› Springer-Verlag 🌐 English βš– 954 KB

A molecular dynamics simulation study of MgSiO3 has been performed using a large sample containing 4096 unit cells. Thermodynamic properties have been extracted using a semiclassical approximation to the correct quantum mechanical treatment, using the calculated density of states and the quantum har