. 2022 Sep 15;126(38):7321–7330. doi: 10.1021/acs.jpcb.2c04899

Table 2. Morse Potential Parameters Where U(r) = D (1 – e^{–α(r–r_e)}))²; D, α, and r_e Were Fit to a DFT Scan along the Asp/Glu Side Chain Carboxyl OH Bond^a.

The first row shows the parameters derived and used in earlier MS-RMD models for comparison.

Table 2. Morse Potential Parameters Where U(r) = D (1 – e–α(r–re)))2; D, α, and re Were Fit to a DFT Scan along the Asp/Glu Side Chain Carboxyl OH Bonda.