Towards molecular simulations of glycans, glycoproteins, and membrane-membrane interactions

<p>Close apposition of membranes is a frequent occurrence in biological systems,and one of considerable physiological and pathological significance. The geo-metric and compositional complexity of such associations, and in some casestheir transient and/or rare occurrence, makes them challenging...

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Bibliographic Details
Main Author: Jefferys, V
Other Authors: Sansom, M
Format: Thesis
Language:English
Published: 2021
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Summary:<p>Close apposition of membranes is a frequent occurrence in biological systems,and one of considerable physiological and pathological significance. The geo-metric and compositional complexity of such associations, and in some casestheir transient and/or rare occurrence, makes them challenging to study ex-perimentally, and necessitates a multidisciplinary approach to their investiga-tion. Molecular dynamics (MD) simulations have considerable potential toform part of the toolkit for studying membrane interactions, being able to pro-vide molecular-level insight into the time-dependent behaviour of biologicalsystems. However, there at present is no standard approach to prepare and sim-ulate membrane-membrane interactions for MD simulations. In this work, Ipresent progress towards the development of methods that could prove valuablein preparing simulation systems for this purpose.</p>