Molinero, Valeria and Goddard, William A. (2006) Molecular Modeling of Carbohydrates with No Charges, No Hydrogen Bonds, and No Atoms. In: NMR Spectroscopy and Computer Modeling of Carbohydrates. ACS Symposium Series. No.930. American Chemical Society , Washington, DC, pp. 271-284. ISBN 9780841239531. https://resolver.caltech.edu/CaltechAUTHORS:20161206-100436817
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Abstract
We review the M3B coarse grain model for glucans and their aqueous mixtures that we show is able to describe the helical structures of oligo- and polysaccharides, experimental glass transition temperatures, and the dynamics of water in supercooled and glassy malto-oligosaccharide mixtures. M3B involves no electrostatic interactions, no hydrogen bonds, and no other directional nonbond interaction. Indeed M3B has no atoms, just three connected beads per monomer. M3B permits coarse grain simulations ~7000 faster times than atomistics, yet provides at the end a mapping back to the full atomistic description.
| Item Type: | Book Section | |||||||||
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| Additional Information: | © 2006 American Chemical Society. Published in print 9 March 2006. | |||||||||
| Series Name: | ACS Symposium Series | |||||||||
| Issue or Number: | 930 | |||||||||
| DOI: | 10.1021/bk-2006-0930.ch015 | |||||||||
| Record Number: | CaltechAUTHORS:20161206-100436817 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20161206-100436817 | |||||||||
| Official Citation: | Molecular Modeling of Carbohydrates with No Charges, No Hydrogen Bonds, and No Atoms Valeria Molinero and William A. Goddard III NMR Spectroscopy and Computer Modeling of Carbohydrates. March 9, 2006 , 271-284 DOI:10.1021/bk-2006-0930.ch015 | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 72590 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | Ruth Sustaita | |||||||||
| Deposited On: | 06 Dec 2016 23:41 | |||||||||
| Last Modified: | 11 Nov 2021 05:03 |
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