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PTP1B set (JACS) minimized geometries
PTP1B set (JACS) minimized geometries
Similar observation to CDK2 set, geometry optimization is well behaved and not so drastic difference between 1.3.0 and the new 1.3.1a (with the rollback) minimized geometries. Here are the files
Not posting the pictures here, can easily overlay the above files with pymol.
, multiple selections available,
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