Water is an essential participant in the stability, structure, dynamics, and function of proteins
and other biomolecules. Thermodynamically, changes in the aqueous environment affect …

Molecular Dynamics (MD) Simulations is increasingly used as a powerful tool to study
protein structure-related questions. Starting from the early simulation study on the …

Publisher Summary The chapter focuses on a general description of the force fields that are
most commonly used at present, and it gives an indication of the directions of current …

Fifty years of developments in nuclear magnetic resonance (NMR) have resulted in an
unrivaled degree of control of the dynamics of coupled two-level quantum systems. This …

A fundamental appreciation for how biological macromolecules work requires knowledge of
structure and dynamics. Molecular dynamics simulations provide powerful tools for the …

A Gaussian solvent‐exclusion model for the solvation free energy is developed. It is based
on theoretical considerations and parametrized with experimental data. When combined …

This article, on protein-based polymers comprised of repeating peptide sequences, reviews
studies from the author's laboratory covering a period of more than two decades; it presents …

The structure of the protein–solvent interface is the subject of controversy in theoretical
studies and requires direct experimental characterization. Three proteins with known atomic …

Publisher Summary Hydration can be considered a process of adding water incrementally to
dry protein, until a level of hydration is reached beyond which further addition of water …

Ion mobility measurements can be used to obtain structural information for large polyatomic
ions in the gas phase. The methods are flexible and can be applied to a wide range of …