The MD simulations were carried out using the methodology described in our previous work . The ETKDG conformer generator as implemented in the RDKit was used to generate the starting structures. Molecules were parametrized using the OpenFF 2.0.0 force field and simulated using the OpenMM (version 8.0.0) simulation program . The solvation of compounds was performed using the PACKMOL program with a padding of 1 nm. The L-BFGS algorithm was used to minimize all compounds with the tolerance set to 10 kJ mol -1 nm -1 . During simulation, all bonds involving hydrogens were constrained using the SETTLE for water and CCMA algorithms for all other bonds. Langevin dynamics employing the LFMiddle discretization scheme was used with a Monte Carlo barostat to propagate the system. The reference temperature and pressure were set to 300 K and 1 bar, respectively. Nonbonded interactions were corrected using the particle mesh Ewald scheme with a non-bonded cutoff of 1 nm. The time step of all simulations was set to 2 fs. The center-of-mass motion was removed using OpenMM's CMMotionRemover, and the write-out frequency was set to 1000 and 100 for simulations using explicit and implicit solvent models, respectively.