CHARMM-GUI Polymer Builder for Modeling and Simulation of Synthetic Polymers

Molecular modeling and simulations are invaluable tools for polymer science and engineering, which predict physicochemical properties of polymers and provide molecular-level insight into the underlying mechanisms. However, building realistic polymer systems is challenging and requires considerable e...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2021-04, Vol.17 (4), p.2431-2443
Main Authors: Choi, Yeol Kyo, Park, Sang-Jun, Park, Soohyung, Kim, Seonghoon, Kern, Nathan R, Lee, Jumin, Im, Wonpil
Format: Article
Language:English
Subjects:
Addition polymerization
Block copolymers
Ethylene oxide
Graphical user interface
Modelling
Morphology
Parameterization
Polymer melts
Polymers
Polymethyl methacrylate
Polystyrene resins
Self-assembly
Simulation
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