Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Empirical force field‐based studies of biological macromolecules are becoming a common
tool for investigating their structure–activity relationships at an atomic level of detail. Such …

Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

Empirical force field parameters consistent with the CHARMM additive and classical Drude
based polarizable force fields are presented for linear and cyclic ethers. Initiation of the …

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 …

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

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 …

Carbohydrates present a special set of challenges to the generation of force fields. First, the
tertiary structures of monosaccharides are complex merely by virtue of their exceptionally …

The conformational preferences of two model compounds for the O CH2 O anomeric unit:
methanediol and dimethoxymethane analyzed within the framework of the QTAIM theory …

The present article reports long timescale (200ns) simulations of four β-d-hexopyranoses (β-
d-glucose, β-d-mannose, β-d-galactose and β-d-talose) using explicit-solvent (water) …