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!

  • August 2024: Our work on the discovery of potent TAAR1 agonists using artificial intelligence was highlighted in news reports:
    • Artificial intelligence accelerates drug design. link
    • AI can speed up drug development. link
    • Så kan AI användas för att ta fram läkemedel. link
    • AI revolutionerar jakten på nya läkemedel mot hjärnans sjukdomar. link
    • AI accelerates the pace of development of new drugs for brain diseases. link

  • August 2024: A new paper about using artificial intelligence to discover potent TAAR1 agonists was published in Science Advances. link  
  • November 2023: A major milestone for our COVID-19 project as an international partner will further develop our novel inhibitor into a drug candidate. link
  • April 2023: A paper about using free energy simulations to design drug efficacy was published in Angewandte Chemie. link
  • November 2022: Zeyu Cheng joins the group for a 9-month Master’s project.
  • October 2022: Szymon Pach joins the group as Postdoc Researcher.
  • October 2022: Silvana Vasile becomes the Project Coordinator of our group.
  • September 2022: Two new Postdoc Researchers joined the group. Welcome to Damian Bartuzi and Huabin Hu!
  • September 2022: Andreas Luttens has been awarded the Excellence prize in molecular design for the discovery and development of novel coronaviruses inhibitors. link
  • June 2022: Jens Carlsson has been appointed as a Scientific Director at the Drug Discovery and Development (DDD) platform at SciLifeLab. link
  • May 2022: Jens Carlsson has been promoted to a Full Professor at Uppsala University.
  • May 2022: Jens Carlsson has received the Attractive Innovation Project award from Uppsala University innovation office for developing novel molecules to treat COVID-19. link
  • April, 2022: Our research against COVID-19 is highlighted in several news reports:
    • Sight set on new treatment for COVID-19. link
    • Discovery of a drug-like molecule for treatment of COVID-19. link
    • Virtual screening succeeds against the SARS-CoV-2 main protease. link
    • Promising molecule for treatment of COVID-19. link
    • From virtual screens to promising inhibitors of coronaviruses: An effort to develop an antiviral drug to treat COVID-19. link
  • April, 2022: Ivo Kabelka joins the group as a postdoctoral researcher.
  • February, 2022: Paper about discovering of SARS-CoV-2 inhibitors using ultra-large virtual screening was published in the Journal of the American Chemical Society. link
  • February, 2022: Paper about the importance of binding site hydration and flexibility for macrocyclic inhibitors of Keap1-Nrf2 was published in Journal of Medicinal Chemistry. link
  • December, 2021: Review about structure-based virtual screening was published in Pharmacological Reviews. link
  • November, 2021: Alejandro Díaz (PhD Student) joins the group!
  • October, 2021: The group received a 3.6 million SEK grant from The Swedish Research Council for research on GPCRs.
  • October, 2021: The group received a 6 million SEK grant from The Swedish Research Council for discovery of antiviral drugs against SARS-CoV-2.
  • October, 2021: A paper about designing of selective GPCR ligands using free energy simulations was just accepted in Chemical Communications.
  • September, 2021: New paper in Nature Protocols about the practical guidelines to preform large scale docking. link
  • September, 2021: New paper in Nature about a novel positive allosteric modulator of adenosine A1 receptor. link
  • April, 2021: Paper about the influence of molecular dynamics simulations on structural accuracy and screening performance against GPCRs was just accepted in PLOS Computational Biology.
  • April, 2021: New paper in Angewandte Chemie about integrated dual target ligands against A2A/D2 and their potential against parkinson disease. link
  • November, 2020: New paper in Chemical Science about the influence of binding sites water networks on ligand binding. link
  • September, 2020: New paper in PLoS Computational Biology about performance of screens on GPCR homology models. link
  • August, 2020: Israel Cabeza de Vaca Lopez joins the group as a postdoctoral researcher.
  • May, 2020: New paper in the British Journal of Pharmacology on Adenosine A2A receptor Antagonists. link
  • May, 2020: The group initiated research projects focused on discovery of antiviral drugs. Link [SV] / Link [EN]
  • January, 2020: New Paper in bioRxiv about agonist control of GPCR activation via microswitches. link
  • December, 2019: New Paper in Journal of Medicinal Chemistry about GPCR ligands in dark chemical matter. link
  • February, 2019 : New paper in Nature Communications about the regulation of receptor activation in Class F receptors. link
  • December, 2018 : New paper in Science Signaling about the Gαq-coupled receptor FZD5 that exhibits the functional hallmarks of prototypical GPCRs. link
  • November, 2018 : New paper in ACS Pharmacology & Translational Science about the Structural Characterization of Agonist Binding to Protease-Activated Receptor 2. link
  • July, 2018 : Our work is highlighted in an article in Technology Networks on Current Trends in Bispecifics, Dual-action and Combination Therapies. link
  • July, 2018 : New paper in Frontiers in Pharmacology about the structural model of the A2A adenosine and D2 dopamine receptor heteromer. link
  • June, 2018 : New paper in Journal of Medicinal Chemistry on Inhibitors of Disparate Drug Targets for Parkinson’s Disease. link
  • June, 2018 : New paper in Nature Chemical Biology on Membrane-bound Superoxide Oxidase. link
  • September, 2017 : New paper in J. Chem. Inf. Model. on the Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations. link
  • January, 2018 : Arnau Castan Bonastre (Project Student) and Jody Pacalon (Project Student) join the group !
  • November, 2017 : Nicholas Panel (Post Doc) joins the group !
  • November, 2017 : Andreas Luttens (PhD Student) joins the group !
  • September, 2017 : New paper in J Med Chem on Fragment-Based Discovery of Enzyme Inhibitors by Docking of Commercial Chemical Space. link
  • August, 2017 : New paper in ACS chemical biology on Structure-Guided Screening for Functionally Selective D2 Dopamine Receptor Ligands. link
  • July, 2017 : New paper in Scientific Reports on Fragment optimisation using FEP calculations. link
  • June, 2017 : New paper in Nature Communications on Agonist-induced dimer dissociation in GPCR signalling.link
  • June, 2017 : New paper in Cellular signalling on Structural features in Frizzled 4 that are important for Disheveled recruitment.link
  • May, 2017 : New book chapter in Top Med Chem on Structure-based drug discovery of GPCR ligands. link
  • May, 2017 : Flavio Ballante (Postdoc) joins the group !
  • March, 2017 : Wilber Romero Fernandez (Postdoc) joins the group !
  • March, 2017 : Stefanie Kampen joins the group !
  • February 2017: Review paper in Frontiers in Cellular Neuroscience on the role of GPCR heteroreceptor complexes in Brain network modulation link
  • January, 2017 : New paper in ACS chemical biology on peptide-GPCRs and fragment-based lead discovery. link
  • 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 (Postdoc) 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
  • Adenosine Receptors : Present and Future Challenges will be held in 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.
  • 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 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