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0.1.0 - First COVID Moonshot absolute alchemical calculations on Folding@home
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@jchodera jchodera released this 29 Mar 18:57
· 372 commits to master since this release
0.1.0
b2c1729

These scripts were used to generate the first set of alchemical free energy calculations for COVID Moonshot compounds on Folding@home.

Known issues

  • MPro structures containing altLoc were accidentally capped with NME/ACE
Assets 2
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