Numerical Analysis of Structural/Dynamic Characteristics of Hydrogen Bonds in Model Cell Membranes

Student: Korobova Natalia

Faculty: HSE Tikhonov Moscow Institute of Electronics and Mathematics (MIEM HSE)

Educational Programme: Fundamental Informatics and Information Technologies (Bachelor)

Final Grade: 9

Year of Graduation: 2017

In this work, cellular membranes and particularly intermolecular hydrogen bonds are studied. Analysis of membranes is based on the Molecular Dynamics (MD) method. The hydrated lipid bilayers of different compositions were used as model membranes. The aim of the work is development of a program for numerical analysis of hydrogen bonds characteristics; examination of their structural/dynamic properties; study of the hydrogen bonds’ influence on structural organization of membranes. The program was written in Python. The hydrogen bonds analysis revealed a connection between the bonds' density and lifetime distributions and ability of lipid molecules to form geometrical clusters. In prospect, the obtained results may be used to construct new membrane materials with predefined properties.

Full text (added May 24, 2017)

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