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Monte Carlo Simulations of Protein Structure and Aggregation: A Study of Melittin
KTH, Superseded Departments, Physics.ORCID iD: 0000-0002-3525-8349
1996 (English)Independent thesis Advanced level (professional degree), 10,5 credits / 16 HE creditsStudent thesis
Abstract [en]

The subject of this thesis is Monte Carlo simulations of protein structure and aggregation. Monte Carlo methods for docking α-helices in a protein has been investigated and tested. The protein Melittin was used in all Monte Carlo simulations. Melittin is a toxin and the principal part of the venom of the honey bee Apis mellifera.

Different energy functions were used in the MC simulations, however electrostatic energy and Lennard - Jones energy were always included in the (total) energy functions.

Rigid helix docking was simulated, but in some simulations the side chains of the protein were flexible (loose).

The main task was to investigate how the solvation energy would affect the protein in simulations. So the influence of solvation energy has been investigated and a comparison between simulations with and without solvation energy has been made.

Two different programs for calculating protein (solvent-accessible) surface area have also been compared.

The conclusion of this thesis are summarized in the end and future development projects of solvation energy simulations are also discussed.

Place, publisher, year, edition, pages
1996. , 76 p.
Trita-FYS, ISSN 0280-316X ; 8013
National Category
Other Physics Topics
URN: urn:nbn:se:kth:diva-34627OAI: diva2:424003
Subject / course
Theoretical Physics
Educational program
Master of Science in Engineering -Engineering Physics
Physics, Chemistry, Mathematics
The correct number of credit points should be 18 HE credits, but it was not possible to choose that option.Available from: 2011-06-17 Created: 2011-06-10 Last updated: 2011-06-17Bibliographically approved

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