In this paper, potential energy curves of Λ−S and Ω states of SBr + are reported for the first time, and the spectrum data of some low excited bound states are obtained. The differences in the spectrum properties of main-group molecules and SBr + were compared and analyzed, providing a sufficient theoretical basis for the subsequent study of main-group molecules. The avoided crossing that occurs in the Ω state is analyzed, and finally it is concluded that this phenomenon mainly occurs in the energy region between 20,000 and 40,000 cm −1 that is relative to the minimum energy value. Potential transitions in the Ω state capable of achieving laser cooling of SBr + are explored. The Franck−Condon factor, radiation lifetime, and Einstein coefficient between X 3 Σ 0 + − and b 1 Σ 0 + + are calculated. From the calculation results, we concluded that direct laser cooling of SBr + is not feasible. What we have studied in this paper provides a theoretical basis for subsequent computational exploration of the spectrum properties of SBr + .

The human serotonin transporter (hSERT) terminates neurotransmission by removing serotonin from the synaptic cleft, which is an essential process plays an important role in depression. In addition to substrate serotonin, hSERT is also the target of drugs of abuse like cocaine and clinically used antidepressants such as escitalopram and paroxetine. To date, few studies attempt to investigate the unbinding mechanism underlying the orthosteric and allosteric modulation of hSERT. The high-resolution X-ray structure of hSERT resolved recently enables us to theoretically study the unbinding of the above four ligands against the S1 or S2 site of hSERT, by means of molecular docking, molecular dynamics (MD) and potential of mean force (PMF) simulations. We proved that for either the S1 or S2 site, the other three ligands (cocaine, escitalopram and paroxetine) are much more favorable than the original substrate serotonin, whether in kinetics along the unbinding pathways or in thermodynamics at the equilibrium states. Furthermore, the S1 site is much more favorable than the S2 site, for each ligand. Interestingly, inspection revealed that there are ~ 3Å lengths between the allosteric site of serotonin and cocaine, and an unseen un-binding pathway for escitalopram at the S1 site except for verification of the broadest trail.

In this paper, the potential energy curves of the Λ-S and Ω states of SBr are reported for the first time, and the spectrum data of some low excited bound states are obtained. The differences in the spectrum properties of main group molecules and SBr were compared and analyzed, providing a sufficient theoretical basis for the subsequent study of main group molecules. The phenomenon of avoided crossing that occurs in the Ω state is analyzed, and finally it is concluded that this phenomenon mainly occurs in the energy region between 20000 cm and 40000 cm. Potential transitions in the Ω state capable of achieving laser cooling of SBr are explored. The Franck-Condon factor, radiation lifetime and Einstein coefficient between ΧΣ and 21Σ are calculated. From the calculation results, we concluded that direct laser cooling of SBr is not feasible. What we have studied in this paper provides a theoretical basis for subsequent computational exploration of the spectrum properties of SBr.