. 2019 Jul 23;4(7):12555–12560. doi: 10.1021/acsomega.9b01463

Table 3. Local Reactivity Descriptors for the Antifungal Tripeptides FAR, FAY, FVY, FWC, and FWY, Calculated with the MN12SX/Def2TZVP/H2O Model Chemistry: Condensed DD Δf_k, Nucleophilic Parr Function P_k⁺, and Electrophilic Parr Function P_k^–

atom	Δf_k	P_k⁺	P_k^–
FAR
11C	26.62	0.383	0.000
51N	–51.22	0.000	0.713
FAY
29C	–22.96	0.013	0.459
41C	12.68	0.316	0.126
FVY
8C	8.23	0.145	0.002
45C	–23.25	0.038	0.384
FWC
29C	–22.55	0.001	0.434
41C	15.14	0.325	0.084
FWY
29C	–22.96	0.013	0.459
41C	12.68	0.316	0.126

Table 3. Local Reactivity Descriptors for the Antifungal Tripeptides FAR, FAY, FVY, FWC, and FWY, Calculated with the MN12SX/Def2TZVP/H2O Model Chemistry: Condensed DD Δfk, Nucleophilic Parr Function Pk+, and Electrophilic Parr Function Pk–