Hole transfer energetics in structurally distorted DNA: The nucleosome core particle

Article Abstract:

Various quantum-chemical calculations are employed to analyze the hole transfer energetics of the electrostatic interactions between the DNA nucleobases and surrounding protein and water atoms arising from a compaction into a nucleosome core particle (NCP). The analysis reveals that the contact between the DNA nucleobases and basic amino acids have a high potential to perturb the sites of preferred hole stability in DNA.

Quantum chemistry, Nucleosomes

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Computational study of the interaction between TIBO inhibitors ad Y181 (C181), K1010, and Y188 amino acids

Article Abstract:

The intermolecular interactions taking place between compounds of the TIBO family and Y181 (C181), K101, and Y188 amino acids are investigated. The natural bond orbital (NBO) and atoms in molecules (AIM) methods indicate that not only does the Y181C mutation lead to loss of favorable interactions between the TIBO side chains and tyrosine, but it also affects the interaction between the inhibitor and K101 and Y188.

Yttrium, Tyrosine, Atomic properties

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Generalized born model: Analysis, refinement, and applications to proteins

Article Abstract:

The study presents a critical analysis of the Generalized Born (GB) model. It also tests a fast algorithm for computing the electrostatic contribution to the free energy of solvation and proposes an improvement of the GB model, which should result in better accuracy and extended applicability.

Mesoscopic systems

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