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Protonation state of HIS248 in HIF2A needs to be adapted

Open Gilli08 opened this issue 3 years ago • 1 comments

While working with the hif2a system and the current protein.pdb file I figured out that it differs to the pdb structure used in the merck benchmark study (Please see the pictures). When using the protein preparation workflow of maestro the correct protonation state for the HIS248 is generated and matches with the merck structure. image fep_compare_prep_unprep_schindler

Gilli08 avatar Aug 08 '22 09:08 Gilli08

pull request #52 solves this issue

Gilli08 avatar Aug 08 '22 09:08 Gilli08