Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest
because of its potential to expedite and lower the cost of the drug development process …

Conspectus This Account highlights recent advances and discusses major challenges in
investigations of cryptic (hidden) binding sites by molecular simulations. Cryptic binding …

Family C G-protein-coupled receptors (GPCRs) operate as obligate dimers with extracellular
domains that recognize small ligands, leading to G-protein activation on the transmembrane …

Major histocompatibility complex E (MHC-E) is a highly conserved, ubiquitously expressed,
nonclassical MHC class Ib molecule with limited polymorphism that is primarily involved in …

We present a substantial update to the open-source POVME binding pocket analysis
software. New capabilities of POVME 3.0 include a flexible chemical coloring scheme for …

Current therapies for Alzheimer's disease seek to correct for defective cholinergic
transmission by preventing the breakdown of acetylcholine through inhibition of …

Stimulation of the metabotropic GABAB receptor by γ-aminobutyric acid (GABA) results in
prolonged inhibition of neurotransmission, which is central to brain physiology. GABAB …

The circadian clock is an intracellular timekee** device that drives daily rhythms in diverse
and extensive processes throughout the body. The clock mechanism comprises a core …

SARS-CoV and SARS-CoV-2 bind to the human ACE2 receptor in practically identical
conformations, although several residues of the receptor-binding domain (RBD) differ …

Over the past ten years, the number of three-dimensional protein structures identified by
advanced science and technology increases, and the gene information becomes more …