rotamerconvolvemd
Analysis of protein MD trajectories or conformational ensembles in terms of DEER of PRE spin-label distances
Analysis of protein MD trajectories or conformational ensembles in terms of DEER of PRE spin-label distances
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This package analyses molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments and spin-label to amide protin distances as probed in paramagnetic relaxation enhancement (PRE) experiments. The spin labels are fitted on trajectories and the spin label mobility is taken into account using a rotamer library.
Summary
Analysis of protein MD trajectories or conformational ensembles in terms of DEER of PRE spin-label distances
Last Updated
Jul 12, 2020 at 08:13
License
GPL-2.0-only
Total Downloads
18.4K
Supported Platforms
Unsupported Platforms
GitHub Repository
https://github.com/MDAnalysis/RotamerConvolveMDDocumentation
https://www.mdanalysis.org/RotamerConvolveMD