Complex carbohydrates are ubiquitous in nature, and together with proteins and nucleic
acids they comprise the building blocks of life. But unlike proteins and nucleic acids …

The characterization of the 3D structure of oligosaccharides, their conjugates and analogs is
particularly challenging for traditional experimental methods. Molecular simulation methods …

A new derivation of the GLYCAM06 force field, which removes its previous specificity for
carbohydrates, and its dependency on the AMBER force field and parameters, is presented …

This article presents a reoptimization of the GROMOS 53A6 force field for hexopyranose‐
based carbohydrates (nearly equivalent to 45A4 for pure carbohydrate systems) into a new …

Many organisms use sugars as building blocks for more complex structures in nature such
as cellulose in plants and chitin in crustaceans. To construct these large polysaccharides …

All living systems are comprised of four fundamental classes of macromolecules–nucleic
acids, proteins, lipids, and carbohydrates (glycans). Glycans play a unique role of joining …

Molecular dynamics simulations describing the solvation process of native and modified
cyclodextrins (per-substituted α-, β-, and γ-cyclodextrins, as well as an amino-acid derived β …

Oligo-and polysaccharides are infamous for being extremely flexible molecules, populating
a series of well-defined rotational isomeric states under physiological conditions …

We report calculations of the Raman and Raman optical activity (ROA) spectra of methyl-β-d-
glucose utilizing density functional theory combined with molecular dynamics (MD) …

Modern computational methods offer the tools to provide insight into the structural and
dynamic properties of carbohydrate–protein complexes, beyond that provided by …