Free energy calculations of A2A adenosine receptor mutation effects on agonist binding?
Chemical Communications Pub Date: 2015-01-19 DOI: 10.1039/C4CC09517K
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.
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Journal Name：Chemical Communications
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CAS no.: 89640-58-4
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