期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1161, 期 -, 页码 393-402出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2018.02.059
关键词
Gyration radius; Hydrogen bond number; Magnetic field; Molecular dynamics simulation; Orientational ordering; Peptide structure
资金
- Ferdowsi University of Mashhad [2/32698]
The effect of magnetization on the properties of a system containing a peptide model is studied by molecular dynamics simulation at a range of 298-318 K. Two mole fractions of 0.001 and 0.002 of peptide were simulated and the variation of hydrogen bond number, orientational ordering parameter, gyration radius, mean square displacement, as well as radial distribution function, were under consideration. The results show that applying magnetic field will increase the number of hydrogen bonds between water molecules by clustering them and decreases the interaction of water and peptide. This reduction may cause more available free space and enhance the movement of the peptide. As a result, the diffusion coefficient of the peptide becomes greater and its conformation changes. Orientational ordering parameter besides radius of gyration demonstrates that peptide is expanded by static magnetic field and its orientational ordering parameter is affected. (C) 2018 Elsevier B.V. All rights reserved.
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