Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

Combined quantum mechanics/molecular mechanics (QM/MM) methods provide an
accurate and efficient energetic description of complex chemical and biological systems …

The proper functioning of biomolecules in living cells requires them to assume particular
structures and to undergo conformational changes. Both biomolecular structure and motion …

Transport of ions through pores in membranes is a process of fundamental importance to
cell biology. In living organisms, such transport is facilitated by ion channels that utilize the …

An understanding of molecular interactions is essential for insight into biological systems at
the molecular scale. Among the various components of molecular interactions, electrostatics …

Metadynamics calculations allow investigating structure, plasticity, and energetics in a
variety of biological processes spanning from molecular docking to protein folding. Recent …

The α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid receptors (AMPARs) are
neurotransmitter-activated cation channels ubiquitously expressed in vertebrate brains. The …

The selectivity filter of K+ channels provides specific coordinative interactions between
dipolar carbonyl ligands, water, and the permeant cation, which allow for selective flow of K+ …

Electrostatic interactions play a critical role in determining the properties, structures, and
dynamics of chemical, biochemical, and material systems. These interactions are described …

A theoretical study of the structural and electronic properties of the chloride ion and water
molecules in the first hydration shell is presented. The calculations are performed on an …