Computational studies play an increasingly important role in chemistry and biophysics,
mainly thanks to improvements in hardware and algorithms. In drug discovery and …

Highlights•A public–private partnership targets drug-binding kinetics in a multilevel
approach.•New experimental approaches for measuring drug residence time are …

Understanding the structural and energetic requisites of ligand binding toward its molecular
target is of paramount relevance in drug design. In recent years, atomistic free energy …

Background Dental resin-based composites are widely recognized for their aesthetic appeal
and adhesive properties, which make them integral to modern restorative dentistry. Despite …

We report attosecond-scale probing of the laser-induced dynamics in molecules. We apply
the method of high-harmonic spectroscopy, where laser-driven recolliding electrons on …

Obtaining atomistic resolution of drug unbinding from a protein is a much sought-after
experimental and computational challenge. We report the unbinding dynamics of the …

The predominant view in structure-based drug design is that small-molecule ligands, once
bound to their target structures, display a well-defined binding mode. However, structural …

Substantial attention has recently been devoted to G protein-biased agonism of the μ-opioid
receptor (MOR) as an ideal new mechanism for the design of analgesics devoid of serious …

We have developed a new methodology for protein–ligand docking and scoring, WScore,
incorporating a flexible description of explicit water molecules. The locations and …

In numerous insects, the olfactory receptor family forms a unique class of heteromeric cation
channels. Recent progress in resolving the odorant receptor structures offers unprecedented …