Paper Citing NAMD - Abstract
Sawada, Daisuke; Nishiyama, Yoshiharu; Petridis, Loukas; Parthasarathi, R.; Gnanakaran, S.; Forsyth, V. Trevor; Wada, Masahisa; Langan, Paul
Structure and dynamics of a complex of cellulose with EDA: insights into the action of amines on cellulose
CELLULOSE, 20:1563-1571, AUG 2013
The neutron structure of a complex of EDA with cellulose has been determined to reveal the location of hydrogen atoms involved in hydrogen-bonding. EDA disrupts the hydrogen-bonding pattern of naturally occurring cellulose by accepting a strong hydrogen-bond from the O6 hydroxymethyl group as the conformation of this group is rotated from tg to gt. The O3-H center dot O5 intrachain hydrogen-bond commonly found in cellulose allomorphs is observed to be disordered in the neutron structure, and quantum chemistry and molecular dynamics calculations show that O3 prefers to donate to EDA. The hydrogen-bonding arrangement is highly dynamic with bonds continually being formed and broken thus explaining the difficulty in locating all of the hydrogen atoms in the neutron scattering density maps. Comparison with other polysaccharide-amino complexes supports a common underlying mechanism for amine disruption of cellulose.
