Molecular basis of the recognition process: Hydrogen-bonding patterns in the guanine primary recognition site of ribonuclease T1

Article Abstract:

The investigations of the intrinsic H-bonding pattern of the guanine complex with a sizable segment of the primary recognition site (PRS) in RNase T1 is reported and the structure of the guanine-PRS complexes is fully optimized by the density functional theory (DFT) approach with a relatively large basis set. The side-chain H-bonding and the main-chain H-bonding are mutually reinforced and the perfect H-bonding pattern in the guanine recognition site can be achieved through the guanine complex with a continuous segment.

Analysis, Crystallography, Properties

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Isoguanine complexes: Quintet versus tetrad

Article Abstract:

A density functional theory (DFT) based quantum chemical study of the stability, structure, H-bonding pattern, and electrostatic potential properties of the isoguanine quintet and its K(super +) and Na(super +) complexes are reported. The large interaction energy evaluated for complexes of cations with the isoG quintet suggests that metal ions are crucial for regulating the strand association.

Usage, Chemical properties

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Cooperative effects: stabilization of the isoguanine trimer

Article Abstract:

The density functional theory is used to study the isoguanine (isoG) trimers to reveal the role of H-bonding in the formation of different base aggregations. The values of the binding energy, the vibrational frequency, and the electronic density topology of the noncyclic isoG trimers demonstrate that there is no cooperativity in the open ring structures.

Electrochemistry

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