D-arabinofuranose (2), as well as many plants, which produce polysaccharides rich in L-
arabinofuranose (3) 11− 14 and D-fructofuranose (4). 6 Other examples include the …

We review a selection of methods for performing enhanced sampling in molecular dynamics
simulations. We consider methods based on collective variable biasing and on tempering …

We designed novel 4′-modified 2′-deoxy-2′-fluorouridine (2′-FU) analogues with the
aim to improve nuclease resistance and potency of therapeutic siRNAs by introducing 4′-C …

Cholera is caused by Vibrio cholerae and is an example of a blood-group-dependent
disease. Recent studies suggest that the receptor-binding B subunit of the cholera toxin (CT) …

Fructooligosaccharides and their anhydrides are widely used as health-promoting foods and
prebiotics. Various enzymes acting on β-D-fructofuranosyl linkages of natural fructan …

Neglect of diatomic differential overlap (NDDO) and self-consistent density-functional tight-
binding (SCC-DFTB) semiempirical models commonly employed in combined quantum …

Determining the conformations accessible to carbohydrate ligands in aqueous solution is
important for understanding their biological action. In this work, we evaluate the …

Oligosaccharides and polysaccharides exert numerous functional roles in biology through
their structural diversity and conformational properties. To investigate their conformational …

Sugar puckering of nucleosides impacts nucleic acid structures; hence their biological
function. Similarly, nucleoside-based therapeutics may adopt different conformations …

Galactofuranose (Galf) residues are found in a number of microbial polysaccharides, and
knowledge of their conformation is key for developing a molecular-level understanding of …