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FilenameFormatSizeDescription
cbdd12274-sup-0001-FigureS1.tifimage/tif4115KFigure S1. Superposition of original ligand (OXV) in 4GQS and redocked conformation (with a RMSD value of 0.2675 Å).
cbdd12274-sup-0002-FigureS2.tifimage/tif4115KFigure S2. Superposition of three initial structures of (R)-omeprazole.
cbdd12274-sup-0003-FigureS3.tifimage/tif4115KFigure S3. Superposition of three average structures of (R)-omeprazole extracted from the third stage of equilibrium process.
cbdd12274-sup-0004-FigureS4.tifimage/tif4115KFigure S4. Superposition of three initial structures of (R)-lansoprazole.
cbdd12274-sup-0005-FigureS5.tifimage/tif4115KFigure S5. Superposition of three average structures of (R)-lansoprazole extracted from the third stage of equilibrium process.
cbdd12274-sup-0006-FigureS6.tifimage/tif64KFigure S6. Plots of RMSD of the heavy atoms of ligand versus time (ps) during the equilibrium process (400 ps) for six complexes.
cbdd12274-sup-0007-FigureS7.tifimage/tif87KFigure S7. Plots of RMSD of the heavy atoms of ligand versus time (ns) obtained from the equilibrated 12 ns of MD trajectories for six complexes.

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