Supporting data: Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

Jon Kapla, Ismael Rodriguez Espigares, Flavio Ballante, Jana Selent & Jens Carlsson
The determination of G protein-coupled receptor (GPCR) structures at atomic resolution has improved understanding of cellular signaling and will accelerate the development of new drug candidates. However, experimental structures still remain unavailable for a majority of the GPCR family. GPCR structures and their interactions with ligands can also be modelled computationally, but such predictions have limited accuracy. In this work, we explored if molecular dynamics (MD) simulations could be used to refine the accuracy of...
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