A survey of protein databases indicates that the majority of enzymes exist in oligomeric
forms, with about half of those found in the UniProt database being homodimeric …

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 understanding of the structural requirements and the intermolecular-interaction
mechanism are important for discovering potent angiotensin-converting enzyme (ACE) …

Alchemical relative binding free energy calculations have recently found important
applications in drug optimization. A series of congeneric compounds are generated from a …

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 …

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 …

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 …

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 …

Computational methods constitute efficient strategies for screening and optimizing potential
drug molecules. A critical factor in this process is the binding affinity between candidate …

Providing antioxidants and targeting acetylcholinesterase (AChE) are key strategies in
treating neurocognitive dysfunction. In this study, bioactive sturgeon (Acipenser schrenckii) …