Since the end of the 19<sup>th</sup> century, scientists have been intrigued by the structural complexity of carbohydrates.  In this study we have selected Trehalose as a model system because of its biological and commercial importance.  This 1-1 linked disaccharide has three isomers α,α-trehalose, isotrehalose (β,β-trehalose) and neotrehalose (α,β-trehalose). We report here a computational study of the trehalose isomers utilizing DFTB (DFTB2, DFTB2D, DFTB3, and DFTB3D) to develop φ,ψ-potential energy maps a less computational expensive method compared to other conventional DFT methods. It was determined that DFTB is a viable level of theory to produce high quality φ,ψ-potential energy maps at a fraction of the computational cost compared to other DFT methods.

Computational study of Trehalose: DFTB φ,ψ-Potential energy maps

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