Research data supporting - Energy landscapes and heat capacity signatures for monomers and dimers of amyloid forming hexapeptides
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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).
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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
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Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)
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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).