alexa Combining quantum mechanical ligand conformation analysis and protein modeling to elucidate GPCR-ligand binding modes.
Clinical Sciences

Clinical Sciences

Cardiovascular Pharmacology: Open Access

Author(s): Schultes S, Engelhardt H, Roumen L, Zuiderveld OP, Haaksma EE, , Schultes S, Engelhardt H, Roumen L, Zuiderveld OP, Haaksma EE,

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Abstract 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. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. This article was published in ChemMedChem and referenced in Cardiovascular Pharmacology: Open Access

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