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It takes into account the change in internal energy of the molecule (E MM ) calculated using molecular mechanics, the change in solvation energy of the molecule (G GB ) calculated using the generalized Born surface area method, the change in surface area of the molecule (G SA ), and the change in entropy of the molecule (TS) ( 2.9 Materials Sertraline, fluoxetine, and citalopram were purchased from TCI America (Portland, OR, USA)
doi: 10.3390/ijms18081680 52 WangGAlamuriPMaierRJ
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