Evaluation of hybrid and pure DFT methods for the binding of novel ligands in the tyrosine hydroxylase enzyme
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.08.009
Abstract: Abstract The M06-2X, M06-L, and M06 functionals were used to evaluate the interaction energies of novel ligands in the TyrOH active site. TyrOH is the rate determining enzyme in the catecholamine-dopamine pathway, converting tyrosine to… read more here.
Keywords: novel ligands; tyrosine hydroxylase; m06 m06; active site ... See more keywords