😪
What's sleep?
Senior RSE @ Open Molecular Software Foundation
| MDAnalysis & OpenFE
- Views and comments are my own -
(image: @fiona-naughton)
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The Open Molecular Software Foundation
- United Kingdom
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13:25
(UTC) - https://orcid.org/0000-0001-5787-9130
- @highspeedmode
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MDAnalysis/mdanalysis
MDAnalysis/mdanalysis PublicMDAnalysis is a Python library to analyze molecular dynamics simulations.
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MDRestraintsGenerator
MDRestraintsGenerator PublicPython code for generating Boresch restraints from MD simulations
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fragment-opt-abfe-benchmark
fragment-opt-abfe-benchmark PublicBenchmark set for absolute binding free energy calculations of fragment optimisations
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OxCompBio
OxCompBio PublicForked from bigginlab/OxCompBio
Materials for the oxford computational biochemistry course including python
Jupyter Notebook 1
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Becksteinlab/propkatraj
Becksteinlab/propkatraj PublicpKa estimates for proteins using an ensemble approach
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