TY - GEN
T1 - Molecular modeling of carbohydrates with no charges, no hydrogen bonds, and no atoms
AU - Molinero, Valeria
AU - Goddard, William A.
PY - 2006/12/1
Y1 - 2006/12/1
N2 - We review the M3B coarse grain model for glucans and their aqueous mixtures mat 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.
AB - We review the M3B coarse grain model for glucans and their aqueous mixtures mat 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.
UR - https://www.scopus.com/pages/publications/34547178252
M3 - Conference contribution
AN - SCOPUS:34547178252
SN - 0841239533
SN - 9780841239531
T3 - ACS Symposium Series
SP - 271
EP - 284
BT - NMR Spectroscopy and Computer Modeling of Carbohydrates
A2 - Vliegenthart, Johannes
A2 - Woods, Robert
ER -