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 …

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 grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …

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 …

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 …

Computational methods and recently modern machine learning methods have played a key
role in structure-based drug design. Though several benchmarking datasets are available …

The race to meet the challenges of the global pandemic has served as a reminder that the
existing drug discovery process is expensive, inefficient and slow. There is a major …

DNA can be folded into rationally designed, unique, and functional materials. To fully realise
the potential of these DNA materials, a fundamental understanding of their structure and …

Accurate prediction of the protein–ligand binding affinity (PLBA) with an affordable cost is
one of the ultimate goals in the field of structure-based drug design (SBDD), as well as a …

The drug discovery process currently employed in the pharmaceutical industry typically
requires about 10 years and $2–3 billion to deliver one new drug. This is both too expensive …