Table 1 Summary of the calculated binding free energies of D2AAK1, compared to the experimentally obtained Ki values.

From: Funnel metadynamics and behavioral studies reveal complex effect of D2AAK1 ligand on anxiety-like processes

Binding site

Binding free energy (kcal/mol)

Experimental Ki (nm)13

FM

MM-GBSA

5-HT1AR

− 8.986 ± 0.71

− 35.56 ± 3.17

125 ± 8

5-HT2AR orthosteric

− 13.38 ± 1.55

− 45.59 ± 3.79

358 ± 213

5-HT2AR allosteric

− 14.63 ± 0.69

− 28.78 ± 3.84

–

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