As one of the most successful therapeutic target families, G protein-coupled receptors
(GPCRs) have experienced a transformation from random ligand screening to knowledge …

Computational techniques have been applied in the drug discovery pipeline since the
1980s. Given the low computational resources of the time, the first molecular modeling …

The cannabinoid receptor CB2 is predominately expressed in the immune system, and
selective modulation of CB2 without the psychoactivity of CB1 has therapeutic potential in …

The function of G protein-coupled receptors (GPCRs) which represent the largest class of
both human membrane proteins and drug targets depends critically on their ability to …

Water is an essential participant in the stability, structure, dynamics, and function of proteins
and other biomolecules. Thermodynamically, changes in the aqueous environment affect …

G-protein-coupled receptors (GPCRs) are the largest family of cell surface signaling
receptors known to play a crucial role in various physiological functions, including tumor …

Elongation of rod-shaped bacteria is mediated by a dynamic peptidoglycan-synthetizing
machinery called the Rod complex. Here we report that, in Bacillus subtilis, this complex is …

Muscarinic acetylcholine receptors are G protein–coupled receptors that respond to
acetylcholine and play important signaling roles in the nervous system. There are five …

G protein–coupled receptors (GPCRs) mediate the majority of cellular responses to external
stimuli. Upon activation by a ligand, the receptor binds to a partner heterotrimeric G protein …

Molecular mechanics force fields are widely used in computer-aided drug design for the
study of drug-like molecules alone or interacting with biological systems. In simulations …