and LJ parameters(σ, ) of the bicarbonate ion (HCO - 3 ), the neutral (RNH 2 ), protonated (RNH + 3 ) and carbamate (RNHCO - 2 ) form of the amines were taken from the General Amber Force Field (GAFF) with its default functional form using the Antechamber package in AMBER tools, which assigns the parameters based on atom typing rules. Carbon dioxide (CO 2 ) was modeled using the Transferable Potential for Phase Equilibrium (TraPPE) model of Potoff and the solvent (water) was modeled by the TIP3P FF which is the default water model for the GAFF. We used the lowest-free-energy conformer at the G4 level as an initial structure input for calculation of partial charges. For the bicarbonate ion, we used electrostatic potential energy grid calculations at the GAFF default HF/6-31G* level using the Merz-Kollman scheme in Gaussian16 with the two-step Restrained Electrostatic Surface Potential (RESP) fitting method within the Antechamber software package to assign the partial charges. For neutral (RNH 2 ), protonated (RNH + 3 ) and carbamate (RNHCO - 2 ), partial charges were assigned using the Antechamber software package based on the fast semiempirical AM1-BCC method using the G4 ideal-gas geometry. The GROMACS-formatted force field input files were then generated using the acpype (version 2019) python interface. Default GAFF 1-4 interactions were used for all molecules, except for the bicarbonate ion, for which the H-O electrostatic 1-4 interactions were scaled by 0.5 due to excessive 1-4 electrostatic interaction between these pairs.