The goal of our research is to improve atomic level understanding of receptor-ligand interactions using computational models. Using physics-based methods such as molecular dynamics simulations and molecular docking, we focus on how small molecules interact with proteins and thereby modulate their function. In particular, we focus on membrane proteins such as G protein-coupled receptors (GPCRs).

We are part of the Dept. of Cell and Molecular Biology and the Science for Life Laboratory (SciLifeLab) at Uppsala university.


Latest News!

• December, 2016 : We are looking for postdoctoral researchers and PhD students! Please send a CV to Jens Carlsson if you are interested.

• September, 2016 : Jon Kapla joins the group !

• July, 2016 : New paper in ACS Chem. Biol. on structure-based screening of synthetic library  to discover novel Adenosine Receptor agonists. link

• June, 2016 : Anirudh Ranganathan successfully defends his thesis! See photos.

• March, 2016 : Jens Carlsson receives the Göran Gustafsson prize. link

• January, 2016 : We need to recruit new postdoctoral researchers! More information under “opportunities”.

• January, 2016 : Anirudh’s paper is recommended by F1000. link

• January, 2016 : David Rodriguez moves to Lundbeck A/S. Congratulations to the job!

• January, 2016 : Ennys Gheyouche (Master’s student) joins the group !

• November, 2015 : New paper in J Med Chem on subtype selective fragments discovery against adenosine receptor using homology models. link

• November, 2015 : Another paper in Med Chem Comm about the discovery of Trace Amine-Associated Receptor 1 ligands using molecular docking against a homology model.  link

• July, 2015 : The group moves to the dept. of Medicinal Chemistry at Uppsala University!

• March, 2015 : Lena Kalinowsky (Project student) and Alexey Zeifman (Postdoc) join the group !

• February, 2015 : New paper in JCIM on molecular docking screening against active-like conformations of the A2A adenosine receptor for agonists discovery. link

• The GLISTEN sponsored symposium :

Adenosine Receptors : Present and Future Challenges” will be held March 2-3, 2015, at Uppsala University, Sweden. The workshop will bring together an international forum of experts in the fields of medicinal chemistry, pharmacology, physiology, and structural biology of the adenosine receptor family.

Register here :

• January, 2015 : Pierre Matricon (Master’s student) joins the group !

• October, 2014 : New paper in Biochemistry on the activation mechanism of the adrenergic receptor. link

• November, 2014 : Mariama Jaiteh joins the group !

• July, 2014 : Press releases from Stockholm university and SciLifeLab about our top-ranked models in GPCR Dock 2013.

• July, 2014 : Another paper in Structure. Our predictions in the GPCR Dock 2014 were among the top ranked for both the 5HT1B and 5HT2B receptors. Check out the assessment paper

• July, 2014 : New paper in Structure about structure-based discovery of selective GPCR ligands. link

• July, 2014 : New paper in JCIM summarizing our participation in the GPCR Dock assessment. link

• July, 2014 : Congratulations to David and Anirudh for their top ranked homology models in the GPCR Dock 2013 assessment for the serotonin receptors. Assessment results

• May, 2014 : David Rodriguez receives a postdoctoral research grant from the Lawski foundation !

• May, 2014 : Aitakin Ezzati joins the group for a project !

• January, 2014 : Arian Eskafi joins the group for a project !

• December, 2013 :  Anirudh’s paper “Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A2A Adenosine Receptor” (link) is highlighted on the Practical Fragments Blog.

• November, 2013 : David Rodriguez in news paper EL PROGRESO, title of article : La medecina del future link

• November, 2013 : Jens receives a VR research grant for young researchers (4.2M SEK).

• November, 2013 : Axel Rudling (PhD student) joins the group !

• September, 2013 : Several new publications during the last few months. Check out our in silico fragment-based screening against the A2A Adenosine receptor in JCIM. link

• November, 2012 : News article in Naturvetaren about out research group.

• October, 2012 : David Rodriguez (Postdoc) and Marco Gerolin (Master’s student) join the    group !

• August, 2012 : New paper published in i ACS Medicinal Chemistry letters.

• July, 2012 : We have moved from the Arrhenius laboratories to the Science of Life Laboratories.

• March, 2012 : Anirudh Ranganathan joins the group (PhD student) !

• January, 2012 : Jens receives the Ingvar Carlsson Award (3M SEK).

• January, 2012 : Our NCB paper is now highlighted by the Faculty of 1000.

• November, 2011 : Highlight in Nature Reviews Drug Discovery about the NCB paper :
G protein-coupled receptors: Homology model allows effective virtual screening.

• November, 2011 : Our recent Nature Chemical Biology paper is on the cover of the journals November Issue !

• October, 2011 : Curious wavefunction article about our NCB paper : The devil hasn’t left the details

• September, 2011 : New publication in Nature Chemical Biology ! link

• September, 2011 : First day at work at the dept. biophysics and biochemistry at Stockholm university.

• August, 2011 : New publication in Structure ! The paper summarizes the results of the GPCR DOCK 2010 assessment. link

• April, 2011 : We will move to the Department of Biochemistry and Biophysics at Stockholm University this summer (funded for another 3 years by the Knut and Alice Wallenberg foundation).

• Feb, 2011 : The results of the GPCR DOCK 2010 competition have been announced. My blind prediction of the dopamine D3 receptor in complex with an antagonist was among the most accurate in the assessment.

• May, 2010 : Our molecular docking screen against the Adenosine A2A receptor crystal structure is published in J Med Chem. link