Many proteins exert their function by switching among different structures. Knowing the
conformational ensembles affiliated with these states is critical to elucidate key mechanistic …

G-protein coupled receptors (GPCRs) are important therapeutic targets for the treatment of
human disease. Although GPCRs are highly successful drug targets, there are many …

Determining the three-dimensional structure of proteins in their native functional states has
been a longstanding challenge in structural biology. While integrative structural biology has …

Structure-based drug discovery is a process for both hit finding and optimization that relies
on a validated three-dimensional model of a target biomolecule, used to rationalize the …

Major Depressive Disorder (MDD) is a complex mental disorder that involves alterations in
signal transmission across multiple scales and structural abnormalities. The development of …

Shifts in the magnitude and nature of gut microbial metabolites have been implicated in
Alzheimer's disease (AD), but the host receptors that sense and respond to these …

G protein-coupled receptors (GPCRs) regulate every aspect of kidney function by mediating
the effects of various endogenous and exogenous substances. A key concept in GPCR …

G-protein coupled receptors (GPCRs), crucial in various diseases, are targeted of over 40%
of approved drugs. However, the reliable acquisition of experimental GPCRs structures is …

The neuropeptide Y 4 receptor (Y 4 R), a rhodopsin-like G protein-coupled receptor (GPCR)
and the hormone pancreatic polypeptide (PP) are members of the neuropeptide Y family …

Ultra-large make-on-demand compound libraries now contain billions of readily available
compounds. This represents a golden opportunity for in-silico drug discovery. One …