In the process of finding high-performance materials for organic photovoltaics (OPVs), it is
meaningful if one can establish the relationship between chemical structures and …

Computational approaches are useful tools to interpret and guide experiments to expedite
the antibiotic drug design process. Structure-based drug design (SBDD) and ligand-based …

Abstract Traditional Chinese Medicine (TCM), with a history of thousands of years of clinical
practice, is gaining more and more attention and application worldwide. And TCM-based …

Abstract Comparison of ligand poses generated by protein–ligand docking programs has
often been carried out with the assumption of direct atomic correspondence between ligand …

Computer-aided protein–ligand binding predictions are a valuable help in drug discovery.
Protein–ligand docking programs generally consist of two main components: a scoring …

NIMA related Kinases (NEK7) plays an important role in spindle assembly and mitotic
division of the cell. Over expression of NEK7 leads to the progression of different cancers …

Structure-based virtual screening relies on classical scoring functions that often fail to
reliably discriminate binders from nonbinders. In this work, we present a high-throughput …

Small molecules are powerful tools for investigating protein function and can serve as leads
for new therapeutics. Most human proteins, however, lack small-molecule ligands, and …

Metabolites provide a direct functional signature of cellular state. Untargeted metabolomics
experiments usually rely on tandem MS to identify the thousands of compounds in a …

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …