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GNEIMO: Constrained Molecular Dynamics Methods For Long Time Scale Simulation of Macromolecules

✍ Scribed by Balaraman, Gouthaman S.; Wagner, Jeff; Mukherjee, Rudranarayan; Jain, Abhinandan; Vaidehi, Nagarajan


Book ID
119206134
Publisher
Biophysical Society
Year
2010
Tongue
English
Weight
59 KB
Volume
98
Category
Article
ISSN
0006-3495

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A modeling approach that can significantly speed up the dynamics simulation of large molecular systems is presented herein. A multigranular modeling approach, whereby different parts of the molecule are modeled at different levels of detail, is enabled by substructuring. Substructuring the molecular