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Adaptive Resolution Simulation of Supramolecular Water: The Concurrent Making, Breaking, and Remaking of Water Bundles

[Image: see text] The adaptive resolution scheme (AdResS) is a multiscale molecular dynamics simulation approach that can concurrently couple atomistic (AT) and coarse-grained (CG) resolution regions, i.e., the molecules can freely adapt their resolution according to their current position in the sy...

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Bibliographic Details
Published in:J Chem Theory Comput
Main Authors: Zavadlav, Julija, Marrink, Siewert J., Praprotnik, Matej
Format: Artigo
Language:Inglês
Published: American Chemical Society 2016
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC5008762/
https://ncbi.nlm.nih.gov/pubmed/27409519
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00536
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