A major goal in plant science is to construct an accurate, detailed model of the plant cell wall (PCW - both primary and secondary). Models have been proposed and improved over the past few decades as information from biological experiments, microscopy, mechanical tests, and spectroscopy have added to our understanding of plant cell wall component interactions. Although the assembly of plant cell walls is not expected to be an equilibrium process, we hypothesize that plant cell wall architecture takes advantage of thermodynamically favorable interactions in order to optimize the strength of the cell wall. Consequently, in this work, we estimate the interaction energies of cellulose, hemicellulose, lignin and pectin with one another using density functional theory (DFT) calculations. Tetramer models are used with and with explicit solvation via H<sub>2</sub>O molecules in order to examine the effect water may have on PCW interactions. We also compare the DFT energies and structures to those obtained with the classical force fields CHARMM and COMPASSII. Discussion of the various modeling approaches, comparison to experimental observations and the implications for the chemical strength of PCW component interactions will be included.

DFT calculations on the thermodynamics of PCW component interactions

249th National Meeting (2015)

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