An intuitive computational method for studying electrostatic interactions of functional groups within difunctional molecules: A case of glycine

Research aimed at elucidating the interactions between functional groups within molecules have confronted challenges. This study introduces an innovative computational method to investigate the subtle electrostatic interactions between functional groups within molecules, using glycine as a model system. By combining quantum chemical calculations with molecular dynamics simulations, the present study provides a semi-quantitative approach to assess the impact of internal interactions on molecular properties while conserving computational resources. By comparing with mainstream approaches, the advantages and limitations of this method are elucidated. The results demonstrate that, the internal interactions significantly influence glycine's stability and reactivity, with findings suggesting that this method can be extended to other difunctional molecules.