Glucose derivatives substitution and cyclic peptide diameter effects on the stability of the self-assembled cyclic peptide nanotubes; a joint QM/MD study
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- 作者：Mohammad Khavani ; Mohammad Izadyar ; izadyar@um.ac.ir ; Mohammad Reza Housaindokht
- 关键词：Molecular dynamic simulations ; DFT-D3 calculations ; Cyclic peptide nanotube ; Dispersion interaction energy ; Hydrogen bond
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：71
- 期：Complete
- 页码：28-39
- 全文大小：6384 K
- 卷排序：71
文摘
The stability and dynamical behavior of the eighteen nanostructures composed of cyclic peptide (CP) were investigated. The obtained results indicate that all structures are more stable in chloroform than water. An increase in the ring size of the CP units reduces the stability of the dimers and CPNTs. Glucose derivatives as the substituents considerably increase the stability of the nanostructures.