A central quantity of interest in molecular biology and medicine is the free energy of binding
of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding …

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

We assess costs and efficiency of state-of-the-art high-performance cloud computing and
compare the results to traditional on-premises compute clusters. Our use case is atomistic …

Riboswitches can regulate gene expression by direct and specific interactions with ligands
and have recently attracted interest as potential drug targets for antibacterial. In this work …

Approaches for computing small molecule binding free energies based on molecular
simulations are now regularly being employed by academic and industry practitioners to …

Accurate prediction of the absolute or relative protein–ligand binding affinity is one of the
major tasks in computer-aided drug design projects, especially in the stage of lead …

Molecular dynamics simulation is now a widespread approach for understanding complex
systems on the atomistic scale. It finds applications from physics and chemistry to …

The computational prediction of relative binding free energies is a crucial goal for drug
discovery, and G protein-coupled receptors (GPCRs) are arguably the most important drug …

The β-amyloid cleaving enzymes 1 and 2 (BACE1 and BACE2) have been regarded as the
prospective targets for clinically treating Alzheimer's disease (AD) in the last two decades …

The accurate and reliable prediction of protein–ligand binding affinities can play a central
role in the drug discovery process as well as in personalized medicine. Of considerable …