Computational studies of GPCRs

NAISS 2024/5-294


NAISS Medium Compute

Principal Investigator:

Jens Carlsson


Uppsala universitet

Start Date:


End Date:


Primary Classification:

10601: Structural Biology

Secondary Classification:

10407: Theoretical Chemistry

Tertiary Classification:

30103: Medicinal Chemistry



Our research focuses on computational studies of G protein-coupled receptors (GPCRs), which constitute the largest family of eukaryotic membrane proteins and are involved in essential physiological processes. GPCRs are also important therapeutic targets targets and >30% of all drugs mediate their effect by modulating members of this family. Our goals are to improve understanding of GPCR-ligand interactions at the atomic level using simulations and develop new strategies for structure-based drug discovery. By combining protein structure prediction, molecular docking screening, and free energy calculations, we design ligands to therapeutic targets and test these experimentally to identify lead candidates. Using molecular dynamics (MD) simulations, we gain detailed understanding of how neurotransmitters interact with GPCRs and modulate their function. All our projects are driven by computational chemistry and carried out in collaboration with leading experimentalists in the field. In 2024, we will focus on discovery of allosteric modulators of GPCRs, understanding the molecular basis of signalling, the evolution of ligand specificity, and development of novel methods for structure-based drug discovery.