Allosteric drug development holds promise for delivering medicines that are more selective
and less toxic than those that target orthosteric sites. To date, the discovery of allosteric …

The free energy landscape concept that describes enzymes as an ensemble of differently
populated conformational sub-states in dynamic equilibrium is key for evaluating enzyme …

Starches, a storage form of carbohydrates, are a major source of calories in the human diet
and a primary feedstock for bioindustry. We report a chemical-biochemical hybrid pathway …

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 …

Abstract The Diels–Alder reaction is one of the most powerful and widely used methods in
synthetic chemistry for the stereospecific construction of carbon–carbon bonds. Despite the …

Roughly half of the drug overdose-related deaths in the United States are related to
synthetic opioids represented by fentanyl which is a potent agonist of mu-opioid receptor …

Influenza virus circulates in human, avian, and swine hosts, causing seasonal epidemic and
occasional pandemic outbreaks. Influenza neuraminidase, a viral surface glycoprotein, has …

Protein structure determines biological function. Accurately conceptualizing 3D
protein/ligand structures is thus vital to scientific research and education. Virtual reality (VR) …

G protein–coupled receptors (GPCRs) in the G protein–coupled active state have higher
affinity for agonists as compared with when they are in the inactive state, but the molecular …

Abstract Poly (ADP-ribose) polymerase 1 (PARP1, also known as ADPRT1) is a
multifunctional human ADP-ribosyltransferase. It plays a role in multiple DNA repair …