Jens Carlsson

SciLifeLab Fellow, Uppsala University

jens.carlsson@icm.uu.se

Keywords

Bioinformatics, free energy calculations, G protein-coupled receptors, Machine learning, molecular docking, molecular dynamics, protein structure prediction, Structural biology, structure-based drug design, Virtual screening

Key Publications

Nguyen ATN, Panel N, Vo DD, Thai BS, Chia LY, Lu CS, Hellyer SD, Langiu M, Jörg M, Gregory KJ, Kihlberg J, White PJ, Scammells PJ, Christopoulos A, Carlsson J, and May LT (2025) Structure-based discovery of positive allosteric modulators of the A₁ adenosine receptor. Proceedings of the National Academy of Sciences 122, e2421687122.

Luttens A, Cabeza de Vaca I, Sparring L, Brea J, Martínez AL, Kahlous NA, Radchenko DS, Moroz YS, Loza MI, Norinder U, and Carlsson J (2025) Rapid traversal of ultralarge chemical space using machine learning guided docking screens. Nature Computational Science 5, 301-312.

Luttens A, Vo DD, Scaletti ER, Wiita E, Almlöf I, Olov W, Davies J, Košenina S, Meng L, Long M, Mortuzewicz O, Masuyer G, Ballante F, Michel M, Homan E, Scobie M, Kalderén C, Warpman Berglund U, Tarnovskiy AV, Radchenko DS, Moroz YS, Kihlberg J, Stenmark P, Helleday T, and Carlsson J (2025) Virtual fragment screening for DNA repair inhibitors in vast chemical space. Nature Communications 16, 1741.

Díaz-Holguín A, Saarinen M, Vo DD, Sturchio A, Branzell N, Cabeza de Vaca I, Hu H, Mitjavila-Domènech N, Lindqvist A, Baranczewski P, Millan MJ, Yang Y, Carlsson J, and Svenningsson P (2024). AlphaFold accelerated discovery of psychotropic agonists targeting the trace amine-associated receptor 1. Science Advances 10, eadn1524.

Panel N, Vo DD, Kahlous N, Hübner H, Tiedt S, Matricon P, Pacalon J, Fleetwood O, Kampen S, Luttens A, Delemotte L, Kihlberg J, Gmeiner P, and Carlsson J (2023) Design of drug efficacy guided by free energy simulations of the β₂-adrenoceptor. Angewandte Chemie International Edition 62, e202218959.

Luttens A, Gullberg H, Abdurakhmanov E, Vo DD, Akaberi D, Talibov VO, Nekhotiaeva N, Vangeel L, De Jonghe S, Jochmans D, Krambrich J, Tas A, Lundgren B, Gravenfors Y, Craig AJ, Atilaw Y, Sandström A, Moodie LWK, Lundkvist Å, van Hemert MJ, Neyts J, Lennerstrand J, Kihlberg J, Sandberg K, Danielson UH, and Carlsson J (2022) Ultralarge virtual screening identifies SARS-CoV-2 main protease inhibitors with broad-spectrum activity against coronaviruses. Journal of the American Chemical Society 144, 2905-2920.

Bender BJ, Gahbauer S, Luttens A, Lyu J, Webb C, Stein R, Balius T, Carlsson J, Irwin JJ, and Shoichet BK (2021) A Practical Guide to Large Scale Docking. Nature Protocols 16, 4799-4832.

Kampen S, Vo DD, Zhan X, Panel N, Jaiteh M, Matricon P, Svenningsson P, Brea J, Loza MI, Kihlberg J, and Carlsson J (2021) Structure-guided design of G protein-coupled receptor polypharmacology. Angewandte Chemie International Edition 60, 18022-18030.

Matricon P, Suresh RR, Gao ZG, Panel N, Jacobson KA, and Carlsson J (2021) Ligand design by targeting a binding site water. Chemical Science 12:960-968.

Draper-Joyce CJ, Bhola R, Wang J, Bhattarai A, Nguyen ATN, Cowie-Kent I, O’Sullivan K, Chia LY, Venugopal H, Valant C, Thal DM, Wootten D, Panel N, Carlsson J, Christie MJ, White PJ, Scammells P, May LT, Sexton PM, Danev R, Miao Y, Glukhova A, Imlach WL, and Christopoulos A (2021) Positive allosteric mechanisms of adenosine A₁ receptor-mediated analgesia. Nature 597, 571-576.

SciLifeLab / Contact / Jens Carlsson

Research interests

The goal of our research is to improve atomic-level understanding of protein–ligand interactions using computational modeling. By combining physics-based methods (molecular dynamics simulations and molecular docking) with machine learning approaches (protein structure prediction), we investigate how small molecules interact with proteins to modulate their function. Our work focuses on G protein-coupled receptors (GPCRs) and enzymes involved in cancer and viral infections, with the goal of identifying novel strategies to accelerate drug discovery. Our techniques for virtual screening can be used to screen libraries containing billions of compounds, and top-scoring compounds are then tested experimentally through close collaboration with experimental groups. The Carlsson group is an international team of researchers at Uppsala University, which is part of the Department of Cell and Molecular Biology (https://www.uu.se/en/department/cell-and-molecular-biology). Learn more about our research and team on the group website: www.carlssonlab.org.

Contact

jens.carlsson@scilifelab.se