Table 3. Interaction energies measured between Fel d 1 monomers during molecular dynamics simulations under different force fields (kJ/mol).
AMBER | CHARMM | GROMOS | |
---|---|---|---|
With Ca2+ ions | -718.07±65.49 | -599.44±69.71 | -570.57±67.84 |
Without Ca2+ions | -728.87±69.52 | -772.41±67.47 | -617.71±87.07 |