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I have an active small molecule inhibitor of an enzyme. The S enantiomer has IC50 0.5 µM. The R enantiomer has IC50 1.1 µM. But the racemic has IC50 2.4 µM (i.e. less active than both R and...
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In the LigPrep module of Schrodinger Maestro, using EPIK, several ionization states are generated for a single molecule. To choose among them according to ionization penalty values, are the states...
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I have a homodimeric protein (Chain A & B) in complex with two same ligands (LIG1 & LIG2) for MD simulation in Gromacs. I have created separate ITP files for both ligands and the MD has completed....
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