The goal of our research is to improve atomic-level understanding of protein-ligand interactions using computer modeling. We focus in particular on G protein-coupled receptors, with the vision to increase knowledge of receptor function and develop novel strategies for drug discovery. Our projects are driven by computational chemistry and are carried out in close collaboration with experimental groups.
Areas of interest: Molecular docking, virtual screening, molecular dynamics simulation, free energy calculations, protein structure prediction (homology modeling)
Jens Carlsson, Assistant Professor
Axel Rudling, PhD student
Anirudh Ranganathan, PhD student
Mariama Jaiteh, Phd Student
David Rodriguez, Postdoc
Alexey Zeifman, Postdoc
- Rodríguez D, Gao ZG, Moss SM, Jacobson KA, and Carlsson J (2015) Molecular docking screening using agonist-bound GPCR structures: Probing the A2Aadenosine receptor. J Chem Inf Model, 54, 2004.
- Ranganathan A, Dror RO, and Carlsson J (2014) Insights into the role of Asp792.50 in β2 adrenergic receptor activation from molecular dynamics simulations. Biochemistry 53, 7283.
- Rodríguez D, Ranganathan R, and Carlsson J (2014) Strategies for improved modeling of GPCR drug complexes: Blind predictions of serotonin receptors bound to ergotamine. J Chem Inf Model 54, 2004.
- Rodríguez D, Brea J, Loza MI, and Carlsson J (2014) Structure-based discovery of selective serotonin 5-HT1B receptor ligands. Structure 22, 1140.
- Chen D, Ranganathan A, Ijzerman AP, Siegal G, and Carlsson J (2013) Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A2A adenosine receptor. J Chem Inf Model 53, 2701.
- Benod C, Carlsson J, Uthayaruban R, Hwang P, Irwin JJ, Doak AK, Shoichet BK, Sablin EB, and Fletterick RJ (2013) Structure-based discovery of antagonists of nuclear receptor LRH-1, J Biol Chem 288, 19830.
- Johansson A, Carlsson J, Högbom M, Hosler JP, Gennis RB, and Brzezinski P (2013) Proton uptake and pK changes in the uncoupled Asn139Cys variant of Cytochrome c Oxidase. Biochemistry 52, 827.
- Carlsson J, Tosh DK, Phan K, Gaa ZG, and Jacobson KA (2012) Structure-activity relationships and molecular modeling of 1,2,4-triazoles as adenosine receptor antagonists. ACS Med Chem Lett 3, 715.
- Carlsson J, Coleman RG, Setola V, Irwin JJ, Fan H, Schlessinger A, Sali A, Roth BL, and Shoichet, BK (2011) Ligand discovery from a dopamine D3 receptor homology model and crystal Structure. Nat Chem Biol 7, 769.
- Carlsson J, Yoo L, Gao GZ, Irwin JI, Shoichet BK, and Jacobson KA (2010) Structure based discovery of A2A adenosine receptor ligands. J Med Chem 53, 3748.