Journal
CHEMICAL PHYSICS
Volume 263, Issue 2-3, Pages 203-219Publisher
ELSEVIER
DOI: 10.1016/S0301-0104(00)00375-X
Keywords
-
Ask authors/readers for more resources
We calculate relative energies and geometries of important secondary structural elements for small glycine and alanine based polypeptides containing up to eight residues. We compare the performance of the approximate methods AM1, PM3 and self-consistent charge, density-functional tight-binding (SCC-DFTB) to density-functional theory (DFT), Hartree-Fock (HF) and MP2. The SCC-DFTB is able to reproduce structures and relative energies of various peptide models reliably compared to DFT results. The AMI and PM3 methods show deficiencies in describing important secondary structure elements like extended, helical or turn structures. The discrepancies between different ab initio (HF, MP2) and DFT (B3LYP) methods for medium sized basis sets (6-31G*) also show the need for higher level calculations, since systematic errors found for small molecules may add up when investigating longer polypeptides. (C) 2001 Elsevier Science B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available