First, our results elucidate longstanding questions regarding “population shift” vs. “induced fit” models of allosteric ligand binding. Broadly speaking, “population shift”41 requires a conformational change before, “induced fit”42 a conformational change after ligand binding. The higher-energy ...
The choice for C1, C5, and C11 are representative of C1, C3–C5 explored during catalytic evaluation with similar structures and metal centres. Even though C2 and C7 were among the active complexes against cancer cells, their poor solubility in aqueous solution led to the use of complex C1 ...
The choice of the ξ-value magnitude implies that the matrix should be rather a definite one, so the errors of the cutting-off procedure do not exceed the accuracy of the RISM equation solutions, calculated numerically with steady iterations. Additionally, the effect of cutting-off transformation...