Neutron crystallographic and molecular dynamics studies of the structure of ammonia-cellulose I: rearrangement of hydrogen bonding during the treatment of cellulose with ammonia |
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| Authors: | Masahisa Wada Yoshiharu Nishiyama Giovanni Bellesia Trevor Forsyth S Gnanakaran Paul Langan |
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| Institution: | 1.Department of Biomaterials, Graduate School of Agricultural and Life Sciences,The University of Tokyo,Tokyo,Japan;2.Department of Plant & Environmental New Resources, College of Life Sciences,Kyung Hee University,Gyeonggi-do,Republic of Korea;3.Centre de Recherches sur les Macromolécules Végétales- CNRS,Joseph Fourier University of Grenoble,Grenoble Cedex 9,France;4.Theoretical Biology and Biophysics Group,Los Alamos National Laboratory,Los Alamos,USA;5.Center for Nonlinear Studies,Los Alamos National Laboratory,Los Alamos,USA;6.Partnership for Structural Biology,Institute Laue Langevin,Grenoble,France;7.EPSAM/ISTM,Keele University,Keele,UK;8.Bioscience Division,Los Alamos National Laboratory,Los Alamos,USA |
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| Abstract: | The hydrogen bond arrangement in a complex of cellulose with ammonia has been studied using neutron crystallography in combination
with molecular dynamics simulations. The O6 atom of the hydroxymethyl group is donor in a highly occupied hydrogen bond to
an ammonia molecule. This rotating ammonia molecule is donor in partially occupied and transient hydrogen bonds to the O2,
O3 and O6 atoms of the hydroxyl groups of other chains. The hydrogen atom bound to the O3 atom is disordered but it is almost
always involved in some type of hydrogen bonding. It is donated in a hydrogen bond most of the time to the O5 atom on the
same chain. However, it also rotates away from this O5 atom to be donated to an ammonia molecule part of the time. On the
other hand the hydrogen atom bound to the O2 atom is free from hydrogen bonding most of the time. It is donated in a hydrogen
bond to the O6 atom on a neighboring chain only with a relatively small probability. These results provide new insights into
how hydrogen bonds are rearranged during the conversion of cellulose I to cellulose IIII by ammonia treatment. |
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