Tyr is involved in the synthesis of neurotransmitters, catecholamines, thyroid hormones, etc. There is a number of pathologies associated with impaired Tyr metabolism: phenylketonuria, hypothyroidism, tyrosinemia, alkaptonuria, and vitiligo. We have shown the possibility of Ag nanocluster (NC) synthesis
on Tyr. Ag NC can be applied for SERS and fluorescent Tyr
detection. However, prior to development of Tyr biosensor one
should understand the theoretical basics of interactions between
Tyr and NCs. We calculated the binding energy (Eb) between
Tyr and Agnz (n = 2–8; z = 0–1) NCs using DFT-D3 method.
PBE functional with 6-31G(d,p) basis set.