- changed title to Deformation Energies from MD Trajectories
Deformation Energies from MD Trajectories
Dear Bio3D developers,
Intrinsically disordered peptides (IDPs) regulate many important cellular functions (a mini-review can be find here: https://doi.org/10.1073/pnas.0807977105) and MD simulations provide a useful tool to study these flexible structures. There are some web-tools to predict IDPs based on their sequence (e.g. http://iupred.enzim.hu/ and http://prdos.hgc.jp/cgi-bin/top.cgi). However, I think providing a function like deformation.nma()
for MD trajectories could provide an insightful tool to dynamically consider IDPs.
Indeed, I don't know if it's possible to calculate deformation energies from an MD trajectory. I would appreciate any comments you might have.
Comments (2)
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reporter -
Thanks for the comments. We will add this to the 'to do list' and see if anyone bites.
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