Study of peptide conformation in terms of the ABEEM/MM method

The ABEEM/MM model (atom‐bond electronegativity equalization method fused into molecular mechanics) is applied to study of the polypeptide conformations. The Lennard–Jones and torsional parameters were optimized to be consistent with the ABEEM/MM fluctuating charge electrostatic potential. The hydrogen bond was specially treated with an electrostatic fitting function. Molecular dipole moments, dimerization energies, and hydrogen bond lengths of complexes are reasonably achieved by our model, compared to ab initio results. The ABEEM/MM fluctuating charge model reproduces both the peptide conformational energies and structures with satisfactory accuracy with low computer cost. The transferability is tested by applying the parameters of our model to the tetrapeptide of alanine and another four dipeptides. The overall RMS deviations in conformational energies and key dihedral angles for four di‐ or tetrapeptide, is 0.39 kcal/mol and 7.7°. The current results agree well with those by the accurate ab initio method, and are comparable to those from the best existing force fields. The results make us believe that our fluctuating charge model can obtain more promising results in protein and macromolecular modeling with good accuracy but less computer cost. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 1–10, 2006

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