乙酰基（Ala）28NH2 和乙酰基（Ala）40NH2 延伸链肽折叠成反平行 β-折叠。含 β-转角的 β-折叠的密度泛函理论研究。
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.
机构信息
Department of Chemistry, City University of New York - Hunter College and the Graduate School, New York 10065, United States.
出版信息
J Phys Chem B. 2012 Dec 6;116(48):14017-22. doi: 10.1021/jp3094947. Epub 2012 Nov 27.
Abstract
We report ONIOM calculations using B3LYP/D95** and AM1 on β-sheet formation from acetyl(Ala)(N)NH(2) (N = 28 or 40). The sheets contain from one to four β-turns for N = 28 and up to six for N = 40. We have obtained four types of geometrically optimized structures. All contain only β-turns. They differ from each other in the types of β-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.
摘要
我们报告了使用 ONIOM 计算的 B3LYP/D95** 和 AM1 对乙酰基（Ala）（N）NH（2）（N = 28 或 40）形成β-折叠的计算。这些折叠片包含一个到四个β-转角（对于 N = 28），最多六个β-转角（对于 N = 40）。我们已经得到了四种几何优化结构。所有这些结构都只包含β-转角。它们之间的区别在于形成的β-转角类型。含有两个转角的非溶剂化折叠片最稳定。与伸展链相比，水溶剂化（使用 SM5.2 和 CPCM 方法）降低了折叠结构的稳定性。
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