Transmembranal G Protein-Coupled Receptors (GPCRs) transduce extracellular chemical
signals to the cell, via conformational change from a resting (inactive) to an active …

The activation process of G protein-coupled receptors (GPCRs) has been extensively
studied, both experimentally and computationally. In particular, Molecular Dynamics (MD) …

Highlights•GPCRs, a superfamily of membrane proteins, are vital for multiple signaling
pathways related to human physiology.•GPCR activation induces conformational changes …

To address the problem of specificity in G‐protein coupled receptor (GPCR) drug discovery,
there has been tremendous recent interest in allosteric drugs that bind at sites …

Automated docking of drug-like molecules into receptors is an essential tool in structure-
based drug design. While modeling receptor flexibility is important for correctly predicting …

Molecular docking plays an indispensable role in predicting the receptor–ligand interactions
in which the protein receptor is usually kept rigid, whereas the ligand is treated as being …

The successful identification of hundreds of G protein-coupled receptors (GPCRs)
represents the single greatest opportunity for novel drug development today. The crystal …

Solution of the structures of ligand–receptor complexes via computational docking is an
integral step in many structural modeling efforts as well as in rational drug discovery. A …

Since the early 1980s, we have witnessed considerable progress in the development and
application of docking programs to assess protein–ligand interactions. Most of these …

G protein-coupled receptors (GPCRs) represent the largest family of cell-surface receptors
and about one-third of the actual targets of clinically used drugs. Following the progress …