Abstract: The ABEEM/MM model(atom-bond electronegativity equalization method fused into molecular mechanics) is built for protein.The Lennard-Jones and torsional parameters were optimized to be consistent with the ABEEM/MM fluctuating charge electrostatic potential.The ABEEM/MM fluctuating charge model reproduces both the peptide conformational energies and structures with a satisfactory accuracy but in a low computer cost.We applied it to a reaslistic protein(crambin) to test our model and the parameters.The results of energy minimizations of crambin demonstrate that using our model can obtain more reasonable structural properties than using other force fields listed in this letter comparing with experimental crystal data.

Key words: Atom-bond electronegativity equalization method(ABEEM); Molecular mechanics(MM); Crambin, Atom-bond electronegativity equalization method(ABEEM), Molecular mechanics(MM), Crambin