Molecular mechanics force field-based general map for the solvation effect on amide I probe of peptide in different micro-environments

- A general electrostatic potential map was built for modeling the amide I frequency of NMA.
- The map is transferable for NMA in different solvation environments.
- The microstructure of NMA in different solvents was revealed.
- The contributions to the amide I frequency shift from solvents or the peptide side chain were demonstrated.
- The simulated IR spectra of amide I mode reproduces the experimental data satisfactorily.