It is not a coincidence that both chirality and noncovalent interactions are ubiquitous in
nature and synthetic molecular systems. Noncovalent interactivity between chiral molecules …

The current interest in big data, machine learning and data analytics has generated the
widespread impression that such methods are capable of solving most problems without the …

Controlling the structure of graphene and graphene oxide (GO) phases is vitally important
for any of its widespread intended applications: highly ordered arrangements of …

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 Docking is used to positioning the computer-generated 3D structure of small
ligands into a receptor structure in a variety of orientations, conformations and positions …

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 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 …

Proteolysis targeting chimeras (PROTACs) are molecules that induce protein degradation
via formation of ternary complexes between an E3 ubiquitin ligase and a target protein. The …

Graphite's lubricating properties due to the “weak” interactions between individual layers
have long been known. However, these interactions are not weak enough to allow graphite …