With the increasing concern over the environmental impact of conventional chemical
methods, environmentally friendly processes, commonly known as green chemistry, for the …

Directed evolution aims to expedite the natural evolution process of biological molecules
and systems in a test tube through iterative rounds of gene diversifications and library …

Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …

In silico tools, such as molecular docking, are widely applied to study interactions and
binding affinity of biological activity of proteins and peptides. However, restricted sampling of …

Data-centric approaches have been used to develop predictive methods for elucidating
uncharacterized properties of proteins; however, studies indicate that these methods should …

Coarse-grained models have long been considered indispensable tools in the investigation
of biomolecular dynamics and assembly. However, the process of simulating such models is …

The recent emergence of the novel pathogenic SARS-coronavirus 2 (SARS-CoV-2) is
responsible for a worldwide pandemic. Given the global health emergency, drug …

Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

Efficient drug delivery systems (DDSs) play a pivotal role in ensuring pharmaceuticals'
targeted and effective administration. However, the intricate interplay between drug …