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Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational and Systems Biology.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational and Systems Biology.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational and Systems Biology.
2015 (English)In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 51, no 17, 3522-3525 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2015. Vol. 51, no 17, 3522-3525 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-247176DOI: 10.1039/c4cc09517kISI: 000349325400006PubMedID: 25633558OAI: oai:DiVA.org:uu-247176DiVA: diva2:795143
Funder
Swedish Research Council, 521-2014-2118
Available from: 2015-03-13 Created: 2015-03-13 Last updated: 2017-12-04Bibliographically approved

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Keränen, HenrikÅqvist, JohanGutierrez-de-Teran, Hugo

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