Browsing Chemistry (Scholarly Publications) by Author "KINSELLA, GEMMA"
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Modelling the interaction of catecholamines with the alpha1A Adrenoceptor- towards a ligand-induced receptor structure
KINSELLA, GEMMA; ROZAS, ISABEL; WATSON, GRAEME WILLIAM (2005)Adrenoceptors are members of the important G protein coupled receptor family for which the detailed mechanism of activation remains unclear. In this study, we have combined docking and molecular dynamics simulations to ... -
Theoretical proton affinities of alpha1 adrenoceptor ligands
KINSELLA, GEMMA; ROZAS, ISABEL; WATSON, GRAEME WILLIAM (2006)A systematic study has been performed of the proton affinity of a large family of agonists and antagonists of the ?1-adrenoceptor at the B3LYP/6-31G* level of theory. After a conformational search, all the N atoms were ...