Understanding nanocellulose–water interactions: Turning a detriment into an asset
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 current trend focuses on utilizing nanocellulose in a broad range of sustainable …
Physics-inspired structural representations for molecules and materials
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 …
predict or elucidate the relationship between the atomic-scale structure of matter and its …
OPLS3: a force field providing broad coverage of drug-like small molecules and proteins
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 …
are reported. Enhancements with respect to the previous version (OPLS2. 1) include the …
An empirical polarizable force field based on the classical drude oscillator model: development history and recent applications
Molecular mechanics force fields that explicitly account for induced polarization represent
the next generation of physical models for molecular dynamics simulations. Several …
the next generation of physical models for molecular dynamics simulations. Several …
Metal ion modeling using classical mechanics
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …
biochemistry, and materials science. With computational tools increasingly becoming …
Multifaceted computational modeling in glycoscience
Glycoscience assembles all the scientific disciplines involved in studying various molecules
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …
The general AMBER force field (GAFF) can accurately predict thermodynamic and transport properties of many ionic liquids
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 …
of a set of 19 room-temperature ionic liquids. Since accurately simulating the thermophysical …
Prediction of absolute solvation free energies using molecular dynamics free energy perturbation and the OPLS force field
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 …
computer-aided drug design. The solvation free energy of a small molecule provides a …
CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate–protein modeling
Monosaccharide derivatives such as xylose, fucose, N-acetylglucosamine (GlcNAc), N-
acetylgalactosamine (GlaNAc), glucuronic acid, iduronic acid, and N-acetylneuraminic acid …
acetylgalactosamine (GlaNAc), glucuronic acid, iduronic acid, and N-acetylneuraminic acid …
Practical aspects of free-energy calculations: a review
N Hansen, WF Van Gunsteren - Journal of chemical theory and …, 2014 - ACS Publications
Free-energy calculations in the framework of classical molecular dynamics simulations are
nowadays used in a wide range of research areas including solvation thermodynamics …
nowadays used in a wide range of research areas including solvation thermodynamics …