Recent development in computational science : Selected Papers from the International Symposium on Computational Science - International Symposium on Computational Science Kanazawa University, Japan
巻
2
ページ
59 - 68
発行年
2011-10-01
ISSN
2223-0785
出版者
Kanazawa e-Publishing
抄録
Due to the soft and flexible structure, lipid molecule forms various shapes such as micelle, bilayer and vesicle. In these systems, since the spherical micelle can be applied to the application of drag delivery system, the analysis of detailed structure and dynamics of the micelle is important. In this study, we carried out molecular dynamics (MD) simulations of the spherical micelles dimer in water solvent to investigate the dynamical structure and correlated motion of the micelle dimer. The MD simulations were run under the constant NPT and NVT conditions with periodic boundary. We adopted the ASIC analysis, which is based on the aperture, symme-try, isotropy, and compactness of the micelle structure to analyze the shape fluctuations for each micelle. From this analysis, we show the stability and correlated motion of spherical micelle and investigate the patterns of synchronization motions between micelle dimer. The mutual fluctuations were periodically shown in the constant NVT simulation, implying that the existence of synchro-nization phenomena between micelle dimer.
Molecular Dynamics Studies on Structure and Dynamics of Spherical Micelles
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ISCS2011Proceedings-59-68.pdf
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