Fragment molecular orbital method: application to polypeptides

Citation
T. Nakano et al., Fragment molecular orbital method: application to polypeptides, CHEM P LETT, 318(6), 2000, pp. 614-618
Citations number
12
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
0009-2614 → ACNP
Volume
318
Issue
6
Year of publication
2000
Pages
614 - 618
Database
ISI
SICI code
0009-2614(20000303)318:6<614:FMOMAT>2.0.ZU;2-8
Abstract
Recently we have proposed the fragment molecular orbital method for calcula ting 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 desi gned peptide ALPHA-1 (acetyl-ELLKKLLEELKG). The calculated total energies c ompare well with those from the conventional ab initio MO method; the error s were within similar to 2 kcal/mol. It indicates that the fragment MO meth od is sufficiently accurate and useful to study electronic properties of la rge molecules. (C) 2000 Elsevier Science B.V. All rights reserved.