Elastic effects behind cooperative bonding in beta-sheets.
We present extensive density functional theory calculations of the bonding between strands in beta-sheets. We identify a significant cooperative effect whereby the interaction increases in strength with the number of strands. We show that the effect is related to a coupling between interstrand bonding and intrastrand elastic properties. It is found that a direct consequence of this coupling is that the pitch of beta-sheets should contract with increasing number of strands, and we show that the effect can be observed directly in experimental data from the Protein Data Bank.
Contribution from the Center for Atomic-scale Materials Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
Jan
J
Rossmeisl
Jens K
JK
Nørskov
Karsten W
KW
Jacobsen
D008958:Models, Molecular; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry*; D013816:Thermodynamics
D011506:Proteins