X-ray and neutron crystallography have provided molecular-level details of different forms of crystalline cellulose. The availability of these cellulose structures has led to extensive theoretical work probing the structural and chemical properties of cellulose and its degradation. We have performed computations both at atomistic and coarse-grained levels on different cellulose allomorphs to reveal the nature of dynamic hydrogen bonding network and stacking interactions and how they lead to measured structural, mechanical and thermodynamic properties. Atomistic studies include Quantum Chemical calculations, Replica Exchange Molecular Dynamics (MD), and conventional MD simulations. Coarse-grained studies include statistical mechanical, force-field based and phenomenological models. All these approaches make quantitative comparison to experimental results obtained from X-ray and Neutron diffraction studies. These studies have also considered the chemical and solvation properties of different crystalline cellulose forms to explore their susceptibility to binding and digestion by cellulases.

In silico studies of crystalline cellulose and its degradation by enzymes

245th National Meeting (2013)

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