Computational development of an α_1A-adrenoceptor model in a membrane mimic

A number of subtypes of the α-adrenoceptor have been identified; however, knowledge of the three-dimensional structures of such membrane proteins is limited, and no crystal structure of an α-adrenoceptor is available to date. We have developed and analysed homology models of the α_1A-adrenoceptor subtype based on the bovine rhodopsin crystal structure (1l9h). Subsequent structural refinement was performed through molecular dynamics simulations using the Amber 7 suite of programs with a biphasic H₂O/CHCl₃/H₂O cell utilised to mimic the receptor's natural membrane environment.