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- Keränen, Henrik, et al.
(author)
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Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding
- 2015
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In: Chemical Communications. - : Royal Society of Chemistry (RSC). - 1359-7345 .- 1364-548X. ; 51:17, s. 3522-3525
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Journal article (peer-reviewed)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 A(2A) 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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