Combining quantum mechanical ligand conformation analysis and protein modeling to elucidate GPCR-ligand binding modes.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- ChemMedChem
دوره 8 1 شماره
صفحات -
تاریخ انتشار 2013