Insights into the interactions between cellulose and biological molecules

Abstract

Understanding the interactions between carbohydrate polymer molecules and biomolecules is of primary significance for its application. In this paper, the interaction between cellulose and biomolecules was studied using density functional theory method, in which cellobiose, nucleobases, and aromatic amino acids were employed as the structural models of cellulose, DNA, and protein, respectively. Quantitative molecular surface electrostatic potential (ESP) results well represented how cellulose perceived by organism during the recognition. The structural and energetic studies of cellulose with biomolecules complexes show that weak interactions, such as hydrogen bonding interaction, vdW interaction, and pi-H interaction, play an important role in stabilizing these complexes. Through systematic wavefunction analysis, including reduced density gradient (RDG) and natural bond orbital (NBO) methods, the nature of these weak interactions was revealed and further graphically visualized. In-depth understanding of the interaction between cellobiose with biological model molecules may shed lights on the application of carbohydrate polymer-based materials in biological fields.