TY - JOUR
T1 - beta-sheet preferences from first principles
AU - Rossmeisl, Jan
AU - Bækgaard, Iben Sig Buur
AU - Gregersen, Misha Marie
AU - Nørskov, Jens Kehlet
AU - Jacobsen, Karsten Wedel
PY - 2003
Y1 - 2003
N2 - The natural amino acids have different preferences of occurring in specific types of secondary
protein structure. Simulations are performed on periodic model â-sheets of 14 different amino acids, at the
level of density functional theory, employing the generalized gradient approximation. We find that the
statistically observed â-sheet propensities correlate very well with the calculated binding energies. Analysis
of the calculations shows that the â-sheet propensities are determined by the local flexibility of the individual
polypeptide strands.
AB - The natural amino acids have different preferences of occurring in specific types of secondary
protein structure. Simulations are performed on periodic model â-sheets of 14 different amino acids, at the
level of density functional theory, employing the generalized gradient approximation. We find that the
statistically observed â-sheet propensities correlate very well with the calculated binding energies. Analysis
of the calculations shows that the â-sheet propensities are determined by the local flexibility of the individual
polypeptide strands.
U2 - 10.1021/ja0359658
DO - 10.1021/ja0359658
M3 - Journal article
SN - 0002-7863
VL - 125
SP - 16383
EP - 16386
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 52
ER -