CaltechAUTHORS
  A Caltech Library Service

Molecular Modeling of Carbohydrates with No Charges, No Hydrogen Bonds, and No Atoms

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

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20161206-100436817

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
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/bk-2006-0930.ch015DOIArticle
http://pubs.acs.org/doi/abs/10.1021/bk-2006-0930.ch015PublisherArticle
ORCID:
AuthorORCID
Goddard, William A.0000-0003-0097-5716
Additional Information:© 2006 American Chemical Society. Published in print 9 March 2006.
Series Name:ACS Symposium Series
Issue or Number:930
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:03 Oct 2019 16:19

Repository Staff Only: item control page