A first-principles exploration of the conformational space of sodiated di-saccharides assisted by semi-empirical methods and neural network potentials

Abstract

compared to DFT, offering a comparable quality to that of DFT. Through a multi-model approach integrating DFTB3, NNP and DFT, we can rapidly locate low-energy disaccharide conformers at the first-principles level. The methodology we show here can be used to efficiently explore the potential energy landscape of any di-saccharides when first-principles accuracy is required.

Topics & Concepts