Exploring the effect of silicene monolayer on the structure and function of villin headpiece and amyloid fibrils by molecular dynamics simulations
Exploring the effect of silicene monolayer on the structure and function of villin headpiece and amyloid fibrils by molecular dynamics simulations
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通过分子动力学模拟探讨单层硅烯对绒毛头和淀粉样原纤维结构和功能的影响
DOI：
10.1002/prot.25998
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发表时间：
2020-08
期刊：
影响因子：
--
通讯作者：
Cuiling Ren
中科院分区：
文献类型：
--
作者：
Yajie Meng;Ruirui Liu;Liting Song;Min Zhu;Honglin Zhai;Cuiling Ren
随着各种纳米材料在生物医学领域的应用，评价和了解它们对生物系统的潜在影响变得更加重要。本论文选取了两种结构不同的蛋白质，即具有α螺旋结构的Villin Headpiece（HP 35）和具有五条β链的Aβ1 - 42，通过分子动力学模拟研究了它们与硅烯的相互作用，以揭示硅烯对生物分子结构和功能的潜在影响。所得结果表明，硅烯可以快速地将HP 35和Aβ1 - 42原纤维吸引到表面上以形成稳定的结合。吸附强度中等，未观察到HP 35和Aβ1 - 42原纤维的显著结构变形。此外，计算的Aβ1 - 42纤维相邻链的氢键强度表明，硅烯与纤维之间的温和相互作用可以规整Aβ1 - 42纤维的结构，稳定纤维蛋白五条链之间的相互作用，这可能会增强Aβ1 - 42纤维的聚集。该研究为理解纳米材料与生物分子之间的相互作用提供了新的见解，并推动了硅烯在生物医学领域的发展。
With the development of various nanomaterial expected to be used in biomedical fields, it is more important to evaluate and understand their potential effects on biological system. In this work, two proteins with different structure, Villin Headpiece (HP35) with α‐helix structure and protofibrils Aβ1‐42 with five β‐strand chains, were selected and their interactions with silicene were studied by means of molecular dynamics (MD) simulation to reveal the potential effect of silicene on the structure and function of biomolecules. The obtained results indicated that silicene could rapidly attract HP35 and Aβ1‐42 fibrils onto the surface to form a stable binding. The adsorption strength was moderate and no significant structural distortion of HP35 and Aβ1‐42 fibrils was observed. Moreover, the strength of calculated the H‐bonds in neighbor chain of Aβ1‐42 fibrils indicated that the mild interactions between silicene and fibrils could regularize the structure of Aβ1‐42 fibrils and stabilize the interactions between five chains of fibrils protein, which might enhance the aggregation of Aβ1‐42 fibrils. This study provides a new insight for understanding the interaction between nanomaterials and biomolecules and moves forward the development of silicene into biomedical fields.
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DOI：
--
发表时间：
2005
影响因子：
11.1
作者：
Thorsten Lührs;C. Ritter;M. Adrian;Dominique Riek-Loher;B. Bohrmann;H. Döbeli;D. Schubert;R. Riek
通讯作者：
Thorsten Lührs;C. Ritter;M. Adrian;Dominique Riek-Loher;B. Bohrmann;H. Döbeli;D. Schubert;R. Riek
用于生物传感应用的类石墨烯二维纳米材料生物界面
影响因子：
12.6
作者：
Zhu Chengzhou;Du Dan;Lin Yuehe
通讯作者：
Lin Yuehe
影响因子：
46.2
作者：
Karimi M;Ghasemi A;Sahandi Zangabad P;Rahighi R;Moosavi Basri SM;Mirshekari H;Amiri M;Shafaei Pishabad Z;Aslani A;Bozorgomid M;Ghosh D;Beyzavi A;Vaseghi A;Aref AR;Haghani L;Bahrami S;Hamblin MR
通讯作者：
Hamblin MR
影响因子：
2.9
作者：
Pavan Krishna Kanchi;A. K. Dasmahapatra
通讯作者：
Pavan Krishna Kanchi;A. K. Dasmahapatra
影响因子：
5.8
作者：
Pronk, Sander;Pall, Szilard;Lindahl, Erik
通讯作者：
Lindahl, Erik