Deciphering the allosteric landscape of 5-HT2 receptors: integrated molecular dynamics and fragment molecular orbital analyses of activation mechanisms.
These integrated insights provide a refined structural blueprint of the TM5-TM6-TM7 allosteric landscape, moving beyond isolated residue descriptions, and facilitate the rational design of next-generation, non-hallucinogenic agonists or selective modulators by targeting specific energetic and dynamic pathways within th...