1.
Computational methods for DNA-binding protein and binding residue prediction.
Lu, Y, Wang, X, Chen, X, Zhao, G
Protein and peptide letters. 2013;(3):346-51
Abstract
Protein-DNA interactions are involved in many essential biological processes such as transcription, splicing, replication and DNA repair. It is of great value to identify DNA-binding proteins as well as their binding sites in order to study the mechanisms of these biological processes. A number of experimental methods have been developed for the identification of DNA-binding proteins, such as DNAase foot printing, EMSA, X-ray crystallography, NMR spectroscopy and CHIP-on-Chip. However, with the increasingly greater number of suspected protein-DNA interactions, identification by experimental methods is expensive, labor-intensive and time-consuming. Hence, in the past decades researchers have developed many computational approaches to predict in silico the interactions of proteins and DNA. Machine learning technology has been widely used and become dominant in this field. In this article, we focus on reviewing recent machine learning-based progresses in DNA-binding protein and binding residue prediction methods, the most commonly used features in these predictions, machine learning classifier comparison and selection, evaluation method comparison, and existing problems and future directions for the field.
2.
Exploration of the biological micro-surrounding effect on the excited states of the size-expanded fluorescent base x-cytosine in DNA.
Zhang, L, Chen, X, Liu, H, Han, L, Cukier, RI, Bu, Y
The journal of physical chemistry. B. 2010;(10):3726-34
Abstract
We present the results of a detailed and systematic computational investigation into the excited-state properties of the fluorescent cytosine analogue x-cytosine (xC). Also examined were the influences of hydration, linking to deoxyribose, base pairing with guanine (G), and base stacking on its absorption and emission processes. The calculated excitation and emission energies agree well with the experimentally measured data. It was found that hydration, linking to deoxyribose, and base pairing with G have a hyperchromic effect on the excitation maximum of xC. The linking sugar will red-shift the fluorescence emission of xC by 7 nm, while hydration and base pairing with G, on the contrary, results in a blue-shift of the fluorescence emission by 8 and 9 nm, respectively. In addition, hydration of xCG will further blue-shift the fluorescence emission of xC by about 17 nm. Furthermore, the fluorescence quantum yield of xC would be increased after hydration, linking to deoxyribose, and base pairing with G. When sandwiched by two identical natural bases, a significant decrease of the oscillator strength as well as a red-shift of the dipole-allowed transition with respect to free xC is observed in all cases. The fluorescence quantum yield of xC was expected to be lowered in the stacked complexes due to a static quenching mechanism.