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Molecular dynamics-based screening predicts that stereochemistry of the tocoflexols is critical for strong binding to ATTP. The figure shows the distribution of conformations around torsion angles A and B for 100,000 conformations of each molecule. The analysis suggests that tocoflexols lacking an unsaturation in position 7 are capable of strong binding to ATTP, only if their stereochemistry is equivalent to that of naturally occurring AT.
