A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …

Metabolomics, the comprehensive study of the metabolome, and lipidomics—the large-scale
study of pathways and networks of cellular lipids—are major driving forces in enabling …

Mass spectrometry (MS) is a powerful tool in chemical research and substance identification.
For the computational modeling of electron ionization MS, we have developed the quantum …

The exposure of human DNA to genotoxic compounds induces the formation of covalent
DNA adducts, which may contribute to the initiation of carcinogenesis. Liquid …

Bisphenol A (BPA) is a widely used chemical in plastics but its proven harmful effects has
led to the replacement and production of its analogs that might also induce hazard as well …

The paper tackles issue of solid-state 3D structural analysis by means of matrix assisted
laser desorption/ionization mass spectrometry with a view of our innovative stochastic …

In this paper, we report how graph theory can be used to analyze an ensemble of
independent molecular trajectories, which can react during the simulation time-length, and …

In this article, we summarize some aspects of the recently developed computational
approach to model and predict collision induced dissociation mass spectra. In particular, we …

Cellular genome is considered a dynamic blueprint of a cell since it encodes genetic
information that gets temporally altered due to various endogenous and exogenous insults …

Mass spectrometry (MS) is widely used for the structural elucidation of compounds in a vast
variety of scientific research. Unfortunately, many methods that aim to predict mass spectra …