Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.
Sign Up to like & getrecommendations! Published in 2018 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-7465-8_8
Abstract: The understanding of binding interactions between any protein and a small molecule plays a key role in the rationalization of affinity and selectivity. It is essential for an efficient structure-based drug design (SBDD) process. FMO… read more here.
Keywords: exploring gpcr; method; fmo; molecular orbital ... See more keywords
PRECOGx: exploring GPCR signaling mechanisms with deep protein representations
Sign Up to like & getrecommendations! Published in 2022 at "Nucleic Acids Research"
DOI: 10.1093/nar/gkac426
Abstract: Abstract In this study we show that protein language models can encode structural and functional information of GPCR sequences that can be used to predict their signaling and functional repertoire. We used the ESM1b protein… read more here.
Keywords: gpcr signaling; gpcr; signaling mechanisms; precogx exploring ... See more keywords