Combining quantum mechanical ligand conformation analysis and protein modeling to elucidate GPCR-ligand binding modes.
SAR beyond protein-ligand interactions: By combining structure-affinity relationships, protein-ligand modeling studies, and quantum mechanical calculations, we show that ligand conformational energies and basicity play critical roles in ligand binding to the histamine H4 receptor, a GPCR that plays a key role in inflammation.
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CHEMICAL GENE-Y GENE-N GENE-N
histamine histamine H4 receptor GPCR GPCR