The folding of acetyl(Ala)28NH2 and acetyl(Ala)40NH2 extended strand peptides into antiparallel β-sheets. A density functional theory study of β-sheets with β-turns.
作者： Jorge Ali-Torres , J. J. Dannenberg
DOI: 10.1021/JP3094947
关键词:
摘要: We report ONIOM calculations using B3LYP/D95** and AM1 on β-sheet formation from acetyl(Ala)NNH2 (N = 28 or 40). The sheets contain one to four β-turns for N up six 40. have obtained types of geometrically optimized structures. All only β-turns. They differ each other in the formed. unsolvated containing two turns are most stable. Aqueous solvation (using SM5.2 CPCM methods) reduces stabilities folded structures compared extended strands.
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