title: Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding.
abstract: A general computational scheme to evaluate the effects of single point mutations on ligand binding is reported. This scheme is applied to characterize agonist binding to the A2A adenosine receptor, and is found to accurately explain how point mutations of different nature affect the binding affinity of a potent agonist.
authors: Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, Box 596, SE-751 24 Uppsala, Sweden. hugo.gutierrez@icm.uu.se.
authors: Henrik
authors: H
authors: Keränen
authors: Johan
authors: J
authors: Åqvist
authors: Hugo
authors: H
authors: Gutiérrez-de-Terán
mesh_terms: D058908:Adenosine A2 Receptor Agonists / Q000737:chemistry* / Q000494:pharmacology; D001665:Binding Sites; D006801:Humans; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D050505:Mutant Proteins / Q000819:agonists* / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D009154:Mutation / Q000235:genetics; D043705:Receptor, Adenosine A2A / Q000737:chemistry* / Q000235:genetics* / Q000378:metabolism; D013816:Thermodynamics
chemical_list: D058908:Adenosine A2 Receptor Agonists; D050505:Mutant Proteins; D043705:Receptor, Adenosine A2A