Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Alan F. Weir"'
Publikováno v:
Journal of Molecular Structure. 697:81-95
We present ab initio scale factors and force constants, and vibrational modes assigned to experimental Raman and FTIR spectra of eight isotopomers of the alanine–alanine zwitterion peptide in water, at neutral pH, in extended and helical φ / ψ co
Publikováno v:
Biopolymers. 58:577-591
We have obtained ab initio scale factors and assigned frequencies for the alanine-alanine peptide in water. Calculations were performed on the isolated acidic and basic Ala-Ala structures, two one-water basic Ala-Ala supermolecules, and one two-water
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 362:339-354
We have obtained ab initio scale factors for alanine · 1H2O supermolecules in acidic and basic solutions using the 4-31G, 4-31G∗, 6-31G∗∗ and 6-31+G∗∗ basis sets. After full optimization of each supermolecule, but prior to transformation o
Publikováno v:
The Journal of Physical Chemistry. 99:5299-5307