Publications

Project Acronym: GPCR_CADD_AK_2
Title: Computer-Aided Drug Design for Adenosine GPCRs
Affiliation: national and kapodistrian university of athens
Pi: Antonios Kolocouris
Research Field: biochemistry, bioinformatics and life sciences

Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis
by Lagarias, Panagiotis, Barkan, Kerry, Tzortzini, Eva, Stampelou, Margarita, Vrontaki, Eleni, Ladds, Graham and Kolocouris, Antonios
Reference:
Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis (Lagarias, Panagiotis, Barkan, Kerry, Tzortzini, Eva, Stampelou, Margarita, Vrontaki, Eleni, Ladds, Graham and Kolocouris, Antonios), In Journal of Chemical Information and Modeling, volume 59, 2019.
Bibtex Entry:
@article{doi:10.1021-acs.jcim.9b00751,
 author = {Lagarias, Panagiotis and Barkan, Kerry and Tzortzini, Eva and Stampelou, Margarita and Vrontaki, Eleni and Ladds, Graham and Kolocouris, Antonios},
 title = {Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis},
 journal = {Journal of Chemical Information and Modeling},
 volume = {59},
 number = {12},
 pages = {5183-5197},
 year = {2019},
 bibyear = {2019},
 doi = {10.1021/acs.jcim.9b00751},
 url = {https://doi.org/10.1021/acs.jcim.9b00751},
}