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Incorporating surface polarization effects into large-scale coarse-grained Molecular Dynamics simulation.
Trung Dac Nguyen
Honghao Li
Debarshee Bagchi
Francisco J. Solis
Monica Olvera de la Cruz
Published in:
Comput. Phys. Commun. (2019)
Keyphrases
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molecular dynamics
coarse grained
protein folding
fine grained
molecular dynamics simulations
scientific data
high performance computing
fluid flow
high level
three dimensional
protein sequences
data management
shared memory
dynamical systems
graphical models
wireless sensor networks
data analysis