The Folding of Acetyl(Ala)(28)NH2 and Acetyl(Ala)(40)NH2 Extended Strand Peptides into Antiparallel beta-Sheets. A Density Functional Theory Study of beta-Sheets with beta-Turns

作者：Ali Torres Jorge; Dannenberg J J^*

来源：Journal of Physical Chemistry B, 2012, 116(48): 14017-14022.

DOI：10.1021/jp3094947

We report ONIOM calculations using B3LYP/D95** and AMI on beta-sheet formation from acetyl(Ala)(N)NH2 (N = 28 or 40). The sheets contain from one to four beta-turns for N = 28 and up to six for N = 40. We have obtained four types of geometrically optimized structures. All contain only beta-turns. They differ from each other in the types of beta-turns formed. The unsolvated sheets containing two turns are most stable. Aqueous solvation (using the SM5.2 and CPCM methods) reduces the stabilities of the folded structures compared to the extended strands.

• 出版日期2012-12-6