Attractive strain: the disadvantages of rigid multiple H-bond donors and acceptors. A theoretical analysis of the hydrogen-bonding interactions in complexes of tetraazaanthracenedione with pyridylureas

Article Abstract:

Density functional theory calculations are used for studying the hydrogen-bonding complexes of tetraazaanthracenedione, with N-(pyridin-2-yl)urea, or N-(6-aminopyridin-2-yl)urea. Attractive strain is conceived as an enthalpic cost for the entropic benefits of freezing the dihedral angles of the multiple H-bond donors and acceptors by designing rigid systems.

Nitrogenous Fertilizer Manufacturing, Cyclic crudes and intermediates, Cyclic Crude and Intermediate Manufacturing, Nitrogenous fertilizers, Urea, Anthracine, Analysis, Hydrogen bonding, Hydrogen bonds, Density functionals, Density functional theory, Mechanical properties, Structure, Anthracene

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Comparative computational analysis of different active site conformations and substrates in a chalcone isomerase catalyzed reaction

Article Abstract:

A hybrid quantum mechanical/molecular mechanical (QM/MM) study of the reaction catalyzed by chalcone isomerase (CHI), for both chalcone and 6'-deoxychalcone is conducted. Results reveal that the active site conformation with larger catalytic power presents a positively charged lysine residue much closer to the substrate than the other.

Quantum theory, Quantum mechanics, Catalysis, Polyketides

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