Welcome to this information, script and data repository for doctoral Thesis "A Molecular Dynamics Analysis of Insulin"
Additional information, scripts and data as pertains to a number of publications as relating to Molecular Dynamics Analyses of Insulin or Analysis of related protein systems.
Thesis published at La Trobe University (from this permanent link where one can download a large PDF-file of 78 mb).
http://hdl.handle.net/1959.9/568798
Citation information for Thesis (Please cite this thesis when deriving information or when using the code as is uploaded on this site).
Reference Type: Thesis
Author: Wittler, Henry Per Andreas
Supervisor: Smith, Brian
Year: 2019
Title: A Molecular Dynamics Analysis of Insulin
Academic Department: Department of Chemistry and Physics
University: La Trobe University
Degree: Doctor of Philosophy
Number of Pages: 269
Date: 06.07.2019
URL: http://hdl.handle.net/1959.9/568798
Further explanation, typo and data corrections for Thesis "A Molecular Dynamics Analysis of Insulin"
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The Figures with zoomable (up to 6400%) vector graphics in EMF format are: 4.4., 4.5, 4.9, 4.10, 4.11, 5.7, 5.9, 5.10, 5.11, 6.12, 6.14, 6.15, 6.16, S4.4, S.4.6, S4.7, S4.8, S4.9, S4.10, S4.11, S4.12, S4.13, S4.14, S4.16, S4.17, S4.18, S4.20, S4.21, S4.22, S4.24, S4.25, S4.26, S5.27, S5.29, S5.30, S6.31, S6.37, S6.39, S6.40, S6.41, S6.42, S6.43.
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Figure 7.1 were made in VMD with placing the PDB structures in the centre of a square bilayer membrane being centrered in a rectangular box, the angle of view is hence seen from one of the rectangle sides, with half-membrane facing viewer is transparent, the other half-membrane in atomic representation (carbon green, hydrogen white, polar/charged atoms in purple).
Like in most books, there are some fairly minor typographical errors in thesis, which most are fairly obvious (unseen before publishing; note that it is a 269 page document with very intricate details); if corrected version the same URL and citation would apply anyway; please email me if seeing any discrepancy that I might not have seen.
This github page is not really meant for further development here; rather about sharing it so that others may benefit from adapting the code to their benevolent work.
Missed in thesis (Australia's National Computational Infrastructure (NCI) also contributed to chap. 6 GMX simulations, by continuing after VPAC (Victorias Partnership for advanced computing) was de-commissioned.)
This doctoral study was supported by a 3.5 year scholarship from La Trobe (LTUPRS, LTUFRS) and my supervisor made very benevolent support and giving of his time throughout the many years to complete this thesis. This financial support from La Trobe administration and my supervisor and everyone else who has contributed, I am very much grateful for.
However the economical aspect for final completion, further article-writing, continuation and development of this research here at Github, has been out of my personal funds. If anyone would like to help economically, co-author or support in any other way, that would be appreciated, please contact me if so. I may be looking for part-time or full-time employment in this or a related area, please see my Linkedin.
Dr Henry P.A. Wittler ; henry.p.a.wittler@gmail.com
Can contact me also at Researchgate or Linkedin