Poisson Model To Generate Isotope Distribution for Biomolecules
We introduce a simplified computational algorithm for computing isotope distributions (relative abundances and masses) of biomolecules. The algorithm is based on Poisson approximation to binomial and multinomial distributions. It leads to a small number of arithmetic operations to compute isotope distributions of molecules. The approach uses three embedded loops to compute the isotope distributions, as compared with the eight embedded loops in exact calculations. The speed improvement is about 3-fold compared to the fast Fourier transformation-based isotope calculations, often termed as ultrafast isotope calculation. The approach naturally incorporates the determination of the masses of each molecular isotopomer. It is applicable to high mass accuracy and resolution mass spectrometry data. The application to tryptic peptides in a UniProt protein database revealed that the mass accuracy of the computed isotopomers is better than 1 ppm. Even better mass accuracy (below 1 ppm) is achievable when the method i...
Chemokine receptor CXCR4 plays an important role in cancer cell invasion and metastasis. Recent findings suggest that anti-VEGF therapies upregulate CXCR4 expression, which contributes to resistance to antiangiogenic therapies. Here, we report the development of novel derivatives of polyeth ... mehr
The molecular structures of three parthenolide analogues, (−)-goyazensolide (1), (−)-15-deoxygoyazensolide (2), and (−)-ereglomerulide (3), isolated from the leaves of Piptocoma rufescens in a previous study were determined by X-ray analysis, and the absolute configuration of (−)-goyazensol ... mehr
The molecular integration of poorly water soluble active pharmaceutical ingredients (APIs) in a suitable polymeric matrix is a possible approach to enhance the dissolution behavior and solubility of these APIs. Like all newly developed pharmaceutical formulations, these formulations (often ... mehr