A Computational Comparison of Soft Landing of α-Helical vs Globular Peptides
A Computational Comparison of Soft Landing of α-Helical vs Globular Peptides
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α 螺旋肽与球状肽软着陆的计算比较
DOI：
10.1021/acs.jpcb.8b06232
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
Barnes, George L.
中科院分区：
文献类型：
--
作者：
Frederickson, Danielle;McDonough, Meghan;Barnes, George L.
通过直接动力学模拟，研究了AcA 7 K和AcKA 7与氟化有机自组装单层（FSAM）表面碰撞过程中二级结构对软着陆过程的影响.α-螺旋（AcA 7 K）和球状（AcKA 7）肽在所有考虑的碰撞能量下均表现出类似的垂直入射软着陆概率。通过计算碰撞事件期间发生的时间依赖性构象熵产生来量化快速构象变化，这与Laskin及其同事对这些系统进行的先前结构测量一致。AcA 7 K在碰撞过程中比AcKA 7产生更多的熵。
The effect of secondary structure on the soft landing process is investigated through direct dynamics simulations of AcA7K and AcKA7colliding with a fluorinated, organic self-assembled monolayer (FSAM) surface. The α-helical (AcA7K) and globular (AcKA7) peptides each exhibited a similar probability of soft landing with normal incidence at all collision energies considered. Rapid conformational changes were quantified through the calculation of the time dependent, conformational entropy production that took place during the collision events, which is consistent with the prior structural measurements made by Laskin and co-workers on these systems. AcA7K produces more entropy during the collisions than AcKA7.