Modern technology has enabled the isolation of nanocellulose from plant-based fibers, and
the current trend focuses on utilizing nanocellulose in a broad range of sustainable …

The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …

The parametrization and validation of the OPLS3 force field for small molecules and proteins
are reported. Enhancements with respect to the previous version (OPLS2. 1) include the …

Molecular mechanics force fields that explicitly account for induced polarization represent
the next generation of physical models for molecular dynamics simulations. Several …

Glycoscience assembles all the scientific disciplines involved in studying various molecules
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …

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

We have applied molecular dynamics to calculate thermodynamic and transport properties
of a set of 19 room-temperature ionic liquids. Since accurately simulating the thermophysical …

The accurate prediction of protein− ligand binding free energies is a primary objective in
computer-aided drug design. The solvation free energy of a small molecule provides a …

Monosaccharide derivatives such as xylose, fucose, N-acetylglucosamine (GlcNAc), N-
acetylgalactosamine (GlaNAc), glucuronic acid, iduronic acid, and N-acetylneuraminic acid …

Free-energy calculations in the framework of classical molecular dynamics simulations are
nowadays used in a wide range of research areas including solvation thermodynamics …