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 …

The discovery paradigm of drugs is rapidly growing due to advances in machine learning
(ML) and artificial intelligence (AI). This review covers myriad faces of AI and ML in drug …

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

Classical molecular dynamics is a computer simulation technique that is in widespread use
across many areas of science, from physics and chemistry to materials, biology, and …

Many extreme scale scientific applications have workloads comprised of a large number of
individual high-performance tasks. The Pilot abstraction decouples workload specification …

Exascale computing has been a dream for ages and is close to becoming a reality that will
impact how molecular simulations are being performed, as well as the quantity and quality of …

Docking calculations can accelerate drug discovery by predicting the bound poses of
ligands for a targeted protein. However, it is not clear which docking methods work best …

Highlights•Adaptive ensemble simulations are high-level algorithms for biomolecular
processes.•Adaptivity can greatly improve the computational efficiency of …

Lignin-derivable bisphenols are potential alternatives to bisphenol A (BPA), a suspected
endocrine disruptor; however, a greater understanding of structure–activity relationships …

As the application of computational methods in drug discovery pipelines becomes more
widespread it is increasingly important to understand how reproducible their results are and …