Chemical Physics Letters, Vol.318, No.6, 614-618, 2000
Fragment molecular orbital method: application to polypeptides
Recently we have proposed the fragment molecular orbital method for calculating large molecules such as proteins, The method, with some modifications for a practical convenience, was applied to the model peptides of (Gly)(n) and (Ala)(n) (n = 5-20), [Met(5)]enkephalin (YGGFM), and the synthetic designed peptide ALPHA-1 (acetyl-ELLKKLLEELKG). The calculated total energies compare well with those from the conventional ab initio MO method; the errors were within similar to 2 kcal/mol. It indicates that the fragment MO method is sufficiently accurate and useful to study electronic properties of large molecules.