Why my docked ligand show positive mm_gbsa values?!even the co_crystalized ligand!? Am using prime mm-gbsa of shrodinger suites?

04 March 2022 1 7K Report

There is an option in prime mmgbsa panel of selection of protein flexibility, when I used it the results had turned negative. Any help?!

Sam Zain

I read and revised my whole workflow, i don't think I had missed something. My protein is metalloprotein containing two zn atoms in the a active siite. The docked ligands show positive mm_gbsa values with OPLS3e forcefield and the vaues became negative only when i use Opls2005 forcefeild. I couldn't understand what was going on.@zhaoxi Sun

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