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Computer simulation of protein superabsorbents
University of Borås, School of Engineering.
2011 (English)Independent thesis Advanced level (degree of Master (One Year))Student thesis
Abstract [en]

The aim of this project is to develop superabsorbents from proteins in our case it is a zygomycetes fungus, where the process of this fungus is studied experimentally in University of Borås. As a result of this experiment by-products of protein are produced and this project is about the study to make use of such proteins as superabsorbing materials. The water absorbing capacity is computationally studied using Gibbs ensemble Monte Carlo (GEMC) simulations to determine the absorbing properties and to effectively improve the absorbing capacity by using specific treatments, where this project focuses in using mesoscale force fields such as the MARTINI force field instead of atomistic force fields which were used in studying the structure of the superabsorbents. For this purpose, the program code GEMMS is modified to make it read the desirable file formats in order to perform the simulations. C++ is used here to code the program to read the GROMACS topology file (.top) for MARTINI force field instead of, as currently reading the atom type file (.atp) and the residue type file (.rtp) for the AMBER99 atomistic force field.

Place, publisher, year, edition, pages
University of Borås/School of Engineering , 2011.
Series
Magisteruppsats
Keywords [en]
superabsorbents, C++, monte carlo, GEMMS, GROMACS
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:hb:diva-20927Local ID: 2320/9565OAI: oai:DiVA.org:hb-20927DiVA, id: diva2:1312861
Available from: 2019-04-30 Created: 2019-04-30

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CiteExportLink to record
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Citation style
  • apa
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