Ab initio prediction of tryptophan fluorescence quenching by protein electric field enabled electron transfer

Article Abstract:

Quantum mechanical-molecular mechanical (QM-MM) predictions of fluorescence quantum yields are reported for tryptophans in proteins by using ab initio computed coupling matrix elements for photoinduced electron transfer. The large variability of V and charge transfer (CT) state energies during molecular dynamics (MD) trajectories has indicated that the electron transfer kinetics will transiently span the range from the weak coupled golden rule regime to the weak adiabatic regime.

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Molecular interactions between estrogen receptor and its ligand studied by the ab initio fragment molecular orbital method

Article Abstract:

The ab initio fragment molecular orbital calculations are performed for molecular interactions of the whole estrogen receptor (ER) ligand-binding domain with a natural ligand, 17beta-estradiol (EST). The charge transfer (CT) interactions occurred through the hydrogen-bond networks between the ER and EST and hence the electron donations from the ER to the EST and electron back-donations from EST to the ER are characteristic of ER-ligand binding.

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Peierls transitions in ionic organic charge-transfer crystals with spin and charge degrees of freedom

Article Abstract:

The quasi-one dimensional electronic structures of organic charge-transfer (CT) salts rationalize Peierls transitions in mixed or segregated stacks of pi-electron donors (D) and acceptors (A). Ionic CT salts are correlated Peierls systems with a degenerate ground state (GS) at T=0 whose elementary excitations are spin solitons, while dimerized ion-radical stacks that support triplet-spin excitons have nondegenerate GS.

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