Noncovalent interactions, which usually feature tunable strength, reversibility, and
environmental adaptability, have been recognized as driving forces in a variety of biological …

The ubiquity of aqueous solutions in contact with charged surfaces and the realization that
the molecular-level details of water–surface interactions often determine interfacial functions …

Multicharged cyclodextrin (CD) supramolecular assemblies, including those based on
positively/negatively charged modified mono-6-deoxy-CDs, per-6-deoxy-CDs, and random …

Molecular science entails the study of structures and properties of materials at the level of
single molecules or small interacting complexes of molecules. Moving beyond single …

Advances in machine learned interatomic potentials (MLIPs), such as those using neural
networks, have resulted in short-range models that can infer interaction energies with near …

As an emerging pollutant in the life cycle of plastic products, micro/nanoplastics (M/NPs) are
increasingly being released into the natural environment. Substantial concerns have been …

The toxic impact of microplastics/nanoplastics (MPs/NPs) in plants and the food chain has
recently become a top priority. Several research articles highlighted the impact of MPs/NPs …

The spike protein of SARS-CoV-2 binds to the ACE2 receptor via its receptor-binding
domain (RBD), with the RBD–ACE2 complex presenting an essential molecular target for …

Machine learning models for the potential energy of multi-atomic systems, such as the deep
potential (DP) model, make molecular simulations with the accuracy of quantum mechanical …

The formation of biomolecular condensates mediated by a coupling of associative and
segregative phase transitions plays a critical role in controlling diverse cellular functions in …