Research data supporting - Energy landscapes and heat capacity signatures for monomers and dimers of amyloid forming hexapeptides
Repository URI
Repository DOI
Change log
Authors
N, Nicy
Wales, David J
Description
The discrete path sampling database for various hexapeptide sequences obtained using GMIN, OPTIM and PATHSAMPLE programs interfaced with AMBER for energy landscape exploration. The detailed description of the steps to obtain a discrete path sampling database and analyse it can be found on the github page of the author (repository URLs are listed under Related Resources).
Version
Software / Usage instructions
GMIN (https://www-wales.ch.cam.ac.uk/GMIN/)
OPTIM (https://www-wales.ch.cam.ac.uk/OPTIM/)
PATHSAMPLE (https://www-wales.ch.cam.ac.uk/PATHSAMPLE/)
disconnectionDPS (https://www-wales.ch.cam.ac.uk/disconnectionDPS.doc/)
AMBER
Keywords
Amyloids, Energy landscapes, Heat capacity, Hexapeptides
Publisher
Sponsorship
This work was supported by Engineering and Physical Sciences Research Council (EPSRC) (D.J.W, grant number EP/N035003/1); the Cambridge Commonwealth, European and International Trust; the Allen, Meek and Read Fund; the Santander fund, St Edmund’s College, University of Cambridge; and the Trinity-Henry Barlow Honorary Award (Nicy).