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 COVID-19 pandemic has emphasized the need for novel drug discovery process.
However, the journey from conceptualizing a drug to its eventual implementation in clinical …

The Omicron variant has three subvariants: BA. 1 (B. 1.1. 529.1), BA. 2 (B. 1.1. 529.2), and
BA. 3 (B. 1.1. 529.3). BA. 2 is found to be able to alarmingly reinfect patients originally …

A novel coronavirus, formally named as severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2) has caused coronavirus disease 2019 (COVID-19) worldwide, and it is the …

The controllable packing of functional nanoparticles (NPs) into crystalline lattices is of
interest in the development of NP-based materials. Here we demonstrate that the size …

Here we have generated 3D structures of glycoforms of the spike (S) glycoprotein from
SARS-CoV-2, based on reported 3D structures and glycomics data for the protein produced …

In structure-based drug design, scoring functions are often employed to evaluate protein–
ligand interactions. A variety of scoring functions have been developed so far, and thus …

The μ-opioid receptor (μOR) is a G-protein-coupled receptor (GPCR) and the target of most
clinically and recreationally used opioids. The induced positive effects of analgesia and …

Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …

The pandemic coronavirus disease (COVID-19) caused by severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2) presents a great threat to public health. Currently …